 | | A1AGQ | | Name: | (1R,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | | Formula: | C27 H42 N4 O9 S | | SMILES: | O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1CC2CC1C=C2)C(O)S(=O)(=O)O | | InChi: | InChI=1S/C27H42N4O9S/c1-15(2)9-21(25(34)29-22(26(35)41(37,38)39)12-18-7-8-28-24(18)33)30-27(36)40-14-20-5-6-23(32)31(20)13-19-11-16-3-4-17(19)10-16/h3-4,15-22,26,35H,5-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t16-,17+,18+,19-,20+,21+,22+,26-/m1/s1 | | Definition date: | 2024-02-29 | | Last modified: | 2024-07-05 | | Release date: | 2024-07-10 | | Identifier: | (1R,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | | A1AGR | | Name: | (1S,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | | Formula: | C27 H42 N4 O9 S | | SMILES: | O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CC1CC2CC1C=C2)C(O)S(=O)(=O)O | | InChi: | InChI=1S/C27H42N4O9S/c1-15(2)9-21(25(34)29-22(26(35)41(37,38)39)12-18-7-8-28-24(18)33)30-27(36)40-14-20-5-6-23(32)31(20)13-19-11-16-3-4-17(19)10-16/h3-4,15-22,26,35H,5-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t16-,17+,18+,19-,20+,21+,22+,26+/m1/s1 | | Definition date: | 2024-02-29 | | Last modified: | 2024-07-05 | | Release date: | 2024-07-10 | | Identifier: | (1S,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | | A1AGU | | Name: | (1R,2S)-2-{[N-({[(3S)-1-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | | Formula: | C27 H42 N4 O9 S | | SMILES: | O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CC(=O)N(CC2CC3CC2C=C3)C1)C(O)S(=O)(=O)O | | InChi: | InChI=1S/C27H42N4O9S/c1-15(2)7-21(25(34)29-22(26(35)41(37,38)39)11-19-5-6-28-24(19)33)30-27(36)40-14-17-10-23(32)31(12-17)13-20-9-16-3-4-18(20)8-16/h3-4,15-22,26,35H,5-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t16-,17+,18+,19+,20+,21+,22+,26-/m1/s1 | | Definition date: | 2024-02-29 | | Last modified: | 2024-07-05 | | Release date: | 2024-07-10 | | Identifier: | (1R,2S)-2-{[N-({[(3S)-1-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | | A1AGV | | Name: | (1S,2S)-2-{[N-({[(3S)-1-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | | Formula: | C27 H42 N4 O9 S | | SMILES: | O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CC(=O)N(CC2CC3CC2C=C3)C1)C(O)S(=O)(=O)O | | InChi: | InChI=1S/C27H42N4O9S/c1-15(2)7-21(25(34)29-22(26(35)41(37,38)39)11-19-5-6-28-24(19)33)30-27(36)40-14-17-10-23(32)31(12-17)13-20-9-16-3-4-18(20)8-16/h3-4,15-22,26,35H,5-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t16-,17+,18+,19+,20+,21+,22+,26+/m1/s1 | | Definition date: | 2024-02-29 | | Last modified: | 2024-07-05 | | Release date: | 2024-07-10 | | Identifier: | (1S,2S)-2-{[N-({[(3S)-1-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | | XON | | Name: | ~{N}-[3,5-bis(fluoranyl)-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine | | Formula: | C25 H23 F5 N4 O3 | | SMILES: | Fc1cc(NC2=NCC3(CCOCC3)CO2)cc(F)c1Oc4ccnc5[nH]cc(c45)C6(CC6)C(F)(F)F | | InChi: | InChI=1S/C25H23F5N4O3/c26-16-9-14(34-22-33-12-23(13-36-22)4-7-35-8-5-23)10-17(27)20(16)37-18-1-6-31-21-19(18)15(11-32-21)24(2-3-24)25(28,29)30/h1,6,9-11H,2-5,7-8,12-13H2,(H,31,32)(H,33,34) | | Definition date: | 2023-06-08 | | Last modified: | 2024-06-21 | | Release date: | 2024-06-26 | | Identifier: | ~{N}-[3,5-bis(fluoranyl)-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine |
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 | | SIY | | Name: | (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,9-bis(oxidanyl)-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol | | Formula: | C32 H52 O9 | | SMILES: | COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](COC(C)(C)C=C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH](O)[C]4(C)C=C12)C(C)C | | InChi: | InChI=1S/C32H52O9/c1-9-31(5,6)39-15-22-26(35)27(36)28(37)30(40-22)41-29-24-20(16(2)3)12-23(33)32(24,7)13-21-18(14-38-8)10-11-19(21)17(4)25(29)34/h9,13,16-19,22-23,25-30,33-37H,1,10-12,14-15H2,2-8H3/b21-13-/t17-,18-,19+,22-,23+,25-,26-,27+,28-,29-,30-,32+/m1/s1 | | Definition date: | 2022-12-15 | | Last modified: | 2024-06-21 | | Release date: | 2024-06-26 | | Identifier: | (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,9-bis(oxidanyl)-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol |
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 | | SJC | | Name: | Fusicoccin 31 | | Formula: | C37 H61 N O9 | | SMILES: | COC[CH]1CC[C]2(C)C[CH](O)[CH](O[CH]3O[CH](COC(C)(C)C=C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH](O)[C]4(C)C=C12)[CH](C)CN5CCCCC5 | | InChi: | InChI=1S/C37H61NO9/c1-8-35(3,4)45-21-27-30(41)31(42)32(43)34(46-27)47-33-26(39)18-36(5)13-12-23(20-44-7)25(36)17-37(6)28(40)16-24(29(33)37)22(2)19-38-14-10-9-11-15-38/h8,17,22-23,26-28,30-34,39-43H,1,9-16,18-21H2,2-7H3/b25-17-/t22-,23-,26-,27-,28+,30-,31+,32-,33+,34-,36+,37+/m1/s1 | | Synonyms: | (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{Z},3~{R},4~{S},8~{R},9~{R},11~{S},14~{S})-14-(methoxymethyl)-3,11-dimethyl-4,9-bis(oxidanyl)-6-[(2~{S})-1-piperidin-1-ylpropan-2-yl]-8-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol | | Definition date: | 2022-12-15 | | Last modified: | 2024-06-21 | | Release date: | 2024-06-26 | | Identifier: | (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{Z},3~{R},4~{S},8~{R},9~{R},11~{S},14~{S})-14-(methoxymethyl)-3,11-dimethyl-4,9-bis(oxidanyl)-6-[(2~{S})-1-piperidin-1-ylpropan-2-yl]-8-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol |
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 | | WVN | | Name: | 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene | | Formula: | C40 H56 | | SMILES: | CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C=CC=C(C)C=C[CH]2C(=CCCC2(C)C)C | | InChi: | InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1 | | Synonyms: | ALPHA-CAROTENE | | Definition date: | 2023-10-17 | | Last modified: | 2024-06-19 | | Release date: | 2024-05-29 | | Identifier: | 1,3,3-trimethyl-2-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{R})-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene |
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 | | A1AHU | | Name: | 4,4'-[(1S,4S,5R)-5-(3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol | | Formula: | C27 H25 N O5 S | | SMILES: | O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N1CCCc2ccccc21 | | InChi: | InChI=1S/C27H25NO5S/c29-20-11-7-18(8-12-20)25-23-16-24(27(33-23)26(25)19-9-13-21(30)14-10-19)34(31,32)28-15-3-5-17-4-1-2-6-22(17)28/h1-2,4,6-14,23-24,27,29-30H,3,5,15-16H2/t23-,24+,27+/m0/s1 | | Definition date: | 2024-03-11 | | Last modified: | 2024-06-07 | | Release date: | 2024-06-12 | | Identifier: | 4,4'-[(1S,4S,5R)-5-(3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol |
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 | | A1AHV | | Name: | 4,4'-[(1R,4R,5S)-5-(2,3-dihydro-1H-indole-1-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol | | Formula: | C26 H23 N O5 S | | SMILES: | O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N1CCc2ccccc21 | | InChi: | InChI=1S/C26H23NO5S/c28-19-9-5-17(6-10-19)24-22-15-23(26(32-22)25(24)18-7-11-20(29)12-8-18)33(30,31)27-14-13-16-3-1-2-4-21(16)27/h1-12,22-23,26,28-29H,13-15H2/t22-,23+,26+/m1/s1 | | Definition date: | 2024-03-11 | | Last modified: | 2024-06-07 | | Release date: | 2024-06-12 | | Identifier: | 4,4'-[(1R,4R,5S)-5-(2,3-dihydro-1H-indole-1-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol |
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 | | L5R | | Name: | [(2R,3S,5R)-5-[(1R,6R)-3,5-bis(oxidanylidene)-8-phenyl-6-(2-phenylethynyl)-2,4-diazabicyclo[4.2.0]oct-7-en-2-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate | | Formula: | C25 H23 N2 O8 P | | SMILES: | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2[CH]3C(=C[C]3(C#Cc4ccccc4)C(=O)NC2=O)c5ccccc5 | | InChi: | InChI=1S/C25H23N2O8P/c28-19-13-21(35-20(19)15-34-36(31,32)33)27-22-18(17-9-5-2-6-10-17)14-25(22,23(29)26-24(27)30)12-11-16-7-3-1-4-8-16/h1-10,14,19-22,28H,13,15H2,(H,26,29,30)(H2,31,32,33)/t19-,20+,21+,22+,25-/m0/s1 | | Definition date: | 2023-08-16 | | Last modified: | 2024-05-24 | | Release date: | 2024-05-29 | | Identifier: | [(2~{R},3~{S},5~{R})-5-[(1~{R},6~{R})-3,5-bis(oxidanylidene)-8-phenyl-6-(2-phenylethynyl)-2,4-diazabicyclo[4.2.0]oct-7-en-2-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
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 | | Y74 | | Name: | 2-[(3~{S},10~{R},13~{E},16~{S})-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6,6-dimethyl-2,5,9,12-tetrakis(oxidanylidene)-16-[(1~{S})-1-[(2~{R},3~{R})-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-3-yl]ethanoic acid | | Formula: | C34 H39 Cl N2 O10 | | SMILES: | COc1ccc(C[CH]2NC(=O)C=CC[CH](OC(=O)[CH](CC(O)=O)OC(=O)C(C)(C)CNC2=O)[CH](C)[CH]3O[CH]3c4ccccc4)cc1Cl | | InChi: | InChI=1S/C34H39ClN2O10/c1-19(29-30(47-29)21-9-6-5-7-10-21)24-11-8-12-27(38)37-23(16-20-13-14-25(44-4)22(35)15-20)31(41)36-18-34(2,3)33(43)46-26(17-28(39)40)32(42)45-24/h5-10,12-15,19,23-24,26,29-30H,11,16-18H2,1-4H3,(H,36,41)(H,37,38)(H,39,40)/t19-,23+,24?,26+,29-,30?/m1/s1 | | Definition date: | 2023-11-23 | | Last modified: | 2024-05-17 | | Release date: | 2024-05-22 | | Identifier: | 2-[(3~{S},10~{R},13~{E},16~{S})-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6,6-dimethyl-2,5,9,12-tetrakis(oxidanylidene)-16-[(1~{S})-1-[(2~{R},3~{R})-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-3-yl]ethanoic acid |
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 | | 3GE | | Name: | N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-sulfino]-D-valine | | Formula: | C9 H15 N O6 S | | SMILES: | O=S(O)C(C)(C)C(NC=C(/CO)C=O)C(=O)O | | InChi: | InChI=1S/C9H15NO6S/c1-9(2,17(15)16)7(8(13)14)10-3-6(4-11)5-12/h3-4,7,10,12H,5H2,1-2H3,(H,13,14)(H,15,16)/b6-3-/t7-/m0/s1 | | Definition date: | 2014-08-15 | | Last modified: | 2024-05-08 | | Release date: | 2015-01-21 | | Identifier: | N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-sulfino]-D-valine |
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 | | A1API | | Name: | (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1E)-3-[(2-methoxyethyl)amino]-3-oxoprop-1-en-1-yl}-1H-pyrrole-3-carboxamide | | Formula: | C26 H24 Cl2 F2 N4 O4 | | SMILES: | O=C(NC(CC(N)=O)c1ccc(F)c(Cl)c1)c1c[NH]c(/C=C/C(=O)NCCOC)c1c1ccc(Cl)cc1F | | InChi: | InChI=1S/C26H24Cl2F2N4O4/c1-38-9-8-32-24(36)7-6-21-25(16-4-3-15(27)11-20(16)30)17(13-33-21)26(37)34-22(12-23(31)35)14-2-5-19(29)18(28)10-14/h2-7,10-11,13,22,33H,8-9,12H2,1H3,(H2,31,35)(H,32,36)(H,34,37)/b7-6+/t22-/m0/s1 | | Definition date: | 2024-04-22 | | Last modified: | 2024-05-03 | | Release date: | 2024-05-08 | | Identifier: | (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1E)-3-[(2-methoxyethyl)amino]-3-oxoprop-1-en-1-yl}-1H-pyrrole-3-carboxamide |
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 | | A1H14 | | Name: | Ibrutinib (unbound form) | | Formula: | C25 H24 N6 O2 | | SMILES: | Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH]5CCCN(C5)C(=O)C=C | | InChi: | InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m0/s1 | | Synonyms: | 1-[(3S)-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one | | Definition date: | 2024-01-11 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | 1-[(3~{S})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one |
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 | | YF8 | | Name: | N-[8-(4-{[(1R,3R,4S)-4-(4-chlorophenyl)-1-methyl-3-{[4-(4-{[4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-(trifluoromethanesulfonyl)benzene-1-sulfonyl]carbamoyl}phenyl)piperazin-1-yl]methyl}cyclohexyl]methyl}piperazin-1-yl)-8-oxooctanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide | | Formula: | C82 H104 Cl F3 N11 O11 S4 | | SMILES: | O=S(=O)(c1cc(ccc1NC(CSc1ccccc1)CCN1CCOCC1)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC1)CC=1CC(C)(CCC=1c1ccc(Cl)cc1)CN1CCN(CC1)C(=O)CCCCCCC(=O)NC(C(=O)N1CC(O)CC1C(=O)NC(C)c1ccc(cc1)c1scnc1C)C(C)(C)C)C(F)(F)F | | InChi: | InChI=1S/C82H105ClF3N11O11S4/c1-56(58-18-20-60(21-19-58)75-57(2)87-55-110-75)88-78(102)71-48-66(98)52-97(71)79(103)76(80(3,4)5)90-73(99)16-12-7-8-13-17-74(100)96-42-38-94(39-43-96)54-81(6)34-32-69(59-22-26-63(83)27-23-59)62(50-81)51-93-36-40-95(41-37-93)65-28-24-61(25-29-65)77(101)91-112(106,107)68-30-31-70(72(49-68)111(104,105)82(84,85)86)89-64(33-35-92-44-46-108-47-45-92)53-109-67-14-10-9-11-15-67/h9-11,14-15,18-31,49,55-56,64,66,71,76,89,98H,7-8,12-13,16-17,32-48,50-54H2,1-6H3,(H,88,102)(H,90,99)(H,91,101)/t56-,64+,66+,71-,76+,81+/m0/s1 | | Definition date: | 2023-01-26 | | Last modified: | 2024-04-05 | | Release date: | 2024-04-10 | | Identifier: | N-[8-(4-{[(4R)-4'-chloro-4-methyl-6-{[4-(4-{[4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-(trifluoromethanesulfonyl)benzene-1-sulfonyl]carbamoyl}phenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro[1,1'-biphenyl]-4-yl]methyl}piperazin-1-yl)-8-oxooctanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide |
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 | | YFH | | Name: | N-({4-[2-(4-{[(4R)-4'-chloro-4-methyl-6-{[4-(4-{[4-{[(2R)-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(phenylsulfanyl)butan-2-yl]amino}-3-(trifluoromethanesulfonyl)benzene-1-sulfonyl]carbamoyl}phenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro[1,1'-biphenyl]-4-yl]methyl}piperazin-1-yl)-2-oxoethyl]piperazin-1-yl}acetyl)-3-methyl-L-valyl-(4S)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide | | Formula: | C83 H105 Cl F3 N13 O11 S4 | | SMILES: | O=S(=O)(c1cc(ccc1NC(CSc1ccccc1)CCN1CC2CC1CO2)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC1)CC=1CC(C)(CCC=1c1ccc(Cl)cc1)CN1CCN(CC1)C(=O)CN1CCN(CC1)CC(=O)NC(C(=O)N1CC(O)CC1C(=O)NC(C)c1ccc(cc1)c1scnc1C)C(C)(C)C)C(F)(F)F | | InChi: | InChI=1S/C83H105ClF3N13O11S4/c1-55(57-12-14-59(15-13-57)76-56(2)88-54-113-76)89-79(105)72-43-66(101)47-100(72)80(106)77(81(3,4)5)91-74(102)49-94-30-32-95(33-31-94)50-75(103)98-40-36-96(37-41-98)53-82(6)28-26-70(58-16-20-62(84)21-17-58)61(45-82)46-93-34-38-97(39-35-93)64-22-18-60(19-23-64)78(104)92-115(109,110)69-24-25-71(73(44-69)114(107,108)83(85,86)87)90-63(52-112-68-10-8-7-9-11-68)27-29-99-48-67-42-65(99)51-111-67/h7-25,44,54-55,63,65-67,72,77,90,101H,26-43,45-53H2,1-6H3,(H,89,105)(H,91,102)(H,92,104)/t55-,63+,65+,66-,67+,72-,77+,82+/m0/s1 | | Definition date: | 2023-01-26 | | Last modified: | 2024-04-05 | | Release date: | 2024-04-10 | | Identifier: | N-({4-[2-(4-{[(4R)-4'-chloro-4-methyl-6-{[4-(4-{[4-{[(2R)-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(phenylsulfanyl)butan-2-yl]amino}-3-(trifluoromethanesulfonyl)benzene-1-sulfonyl]carbamoyl}phenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro[1,1'-biphenyl]-4-yl]methyl}piperazin-1-yl)-2-oxoethyl]piperazin-1-yl}acetyl)-3-methyl-L-valyl-(4S)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide |
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 | | XL0 | | Name: | (7Z,19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacos-7-en-19-yl (9Z)-octadec-9-enoate | | Formula: | C40 H75 O10 P | | SMILES: | O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCCCCCC/C=CCCCCCC)CCCCCCC/C=CCCCCCCCC | | InChi: | InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37-38,41-42H,3-13,15,19-36H2,1-2H3,(H,45,46)/b16-14-,18-17-/t37-,38-/m1/s1 | | Definition date: | 2022-11-28 | | Last modified: | 2024-03-08 | | Release date: | 2024-03-13 | | Identifier: | (7Z,19R,22S,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacos-7-en-19-yl (9Z)-octadec-9-enoate |
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 | | UJO | | Name: | ~{N}-[(~{Z},2~{S},3~{R})-1,3-bis(oxidanyl)heptadec-4-en-2-yl]dodecanamide | | Formula: | C29 H57 N O3 | | SMILES: | CCCCCCCCCCCCC=C[CH](O)[CH](CO)NC(=O)CCCCCCCCCCC | | InChi: | InChI=1S/C29H57NO3/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-28(32)27(26-31)30-29(33)25-23-21-19-16-12-10-8-6-4-2/h22,24,27-28,31-32H,3-21,23,25-26H2,1-2H3,(H,30,33)/b24-22-/t27-,28+/m0/s1 | | Definition date: | 2023-09-08 | | Last modified: | 2024-02-23 | | Release date: | 2024-02-28 | | Identifier: | ~{N}-[(~{Z},2~{S},3~{R})-1,3-bis(oxidanyl)heptadec-4-en-2-yl]dodecanamide |
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 | | WOX | | Name: | (5~{S})-9-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-10-one | | Formula: | C19 H18 F2 N2 O2 S | | SMILES: | Cc1ccsc1C2=NO[C]3(CCCN(Cc4c(F)cccc4F)C3=O)C2 | | InChi: | InChI=1S/C19H18F2N2O2S/c1-12-6-9-26-17(12)16-10-19(25-22-16)7-3-8-23(18(19)24)11-13-14(20)4-2-5-15(13)21/h2,4-6,9H,3,7-8,10-11H2,1H3/t19-/m0/s1 | | Definition date: | 2023-10-10 | | Last modified: | 2024-02-16 | | Release date: | 2024-02-21 | | Identifier: | (5~{S})-9-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-10-one |
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 | | WP2 | | Name: | (5~{S})-7-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-6-one | | Formula: | C18 H16 F2 N2 O2 S | | SMILES: | Cc1ccsc1C2=NO[C]3(CCN(Cc4c(F)cccc4F)C3=O)C2 | | InChi: | InChI=1S/C18H16F2N2O2S/c1-11-5-8-25-16(11)15-9-18(24-21-15)6-7-22(17(18)23)10-12-13(19)3-2-4-14(12)20/h2-5,8H,6-7,9-10H2,1H3/t18-/m0/s1 | | Definition date: | 2023-10-10 | | Last modified: | 2024-02-16 | | Release date: | 2024-02-21 | | Identifier: | (5~{S})-7-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-6-one |
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 | | WC9 | | Name: | (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name) | | Formula: | C25 H42 N2 O6 S | | SMILES: | CC(C)CC1CC2CNC(C2OCC1)C(=O)NC1C2OC(SCCC=CC1C)C(O)C(O)C2O | | InChi: | InChI=1S/C25H42N2O6S/c1-13(2)10-15-7-8-32-22-16(11-15)12-26-18(22)24(31)27-17-14(3)6-4-5-9-34-25-21(30)19(28)20(29)23(17)33-25/h4,6,13-23,25-26,28-30H,5,7-12H2,1-3H3,(H,27,31)/b6-4-/t14-,15+,16+,17-,18+,19+,20-,21-,22-,23-,25-/m1/s1 | | Definition date: | 2023-09-29 | | Last modified: | 2024-02-16 | | Release date: | 2024-02-21 | | Identifier: | (4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name) |
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 | | U4R | | Name: | (2E)-but-2-en-1-yl dihydrogen phosphate | | Formula: | C4 H9 O4 P | | SMILES: | O=P(O)(O)OCC=CC | | InChi: | InChI=1S/C4H9O4P/c1-2-3-4-8-9(5,6)7/h2-3H,4H2,1H3,(H2,5,6,7)/b3-2+ | | Definition date: | 2023-08-30 | | Last modified: | 2024-02-16 | | Release date: | 2024-02-21 | | Identifier: | (2E)-but-2-en-1-yl dihydrogen phosphate |
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 | | U5O | | Name: | (2E)-2-methylbut-2-en-1-yl dihydrogen phosphate | | Formula: | C5 H11 O4 P | | SMILES: | O=P(O)(O)OCC(C)=CC | | InChi: | InChI=1S/C5H11O4P/c1-3-5(2)4-9-10(6,7)8/h3H,4H2,1-2H3,(H2,6,7,8)/b5-3+ | | Definition date: | 2023-08-30 | | Last modified: | 2024-02-16 | | Release date: | 2024-02-21 | | Identifier: | (2E)-2-methylbut-2-en-1-yl dihydrogen phosphate |
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 | | 5X6 | | Name: | (1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{R}
)-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol | | Formula: | C40 H56 O2 | | SMILES: | CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O)CC1(C)C)C=CC=C(C)C=CC2=C(C)C[CH](O)CC2(C)C | | InChi: | InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 | | Synonyms: | Zeaxanthin | | Definition date: | 2015-12-17 | | Last modified: | 2024-02-09 | | Release date: | 2024-02-14 | | Identifier: | (1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol |
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