 | | 7VI | | Name: | N-[(benzyloxy)carbonyl]-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | | Formula: | C26 H38 N4 O6 | | SMILES: | CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)CO | | InChi: | InChI=1S/C26H38N4O6/c1-16(2)22(30-26(35)36-15-18-6-4-3-5-7-18)25(34)29-21(12-17-8-9-17)24(33)28-20(14-31)13-19-10-11-27-23(19)32/h3-7,16-17,19-22,31H,8-15H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1 | | Definition date: | 2021-08-23 | | Last modified: | 2022-07-15 | | Release date: | 2022-07-20 | | Identifier: | N-[(benzyloxy)carbonyl]-L-valyl-3-cyclopropyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide |
|
 | | 7VQ | | Name: | N-[(benzyloxy)carbonyl]-L-valyl-3-furan-2-yl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | | Formula: | C27 H36 N4 O7 | | SMILES: | O=C1NCCC1CC(CO)NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)Cc1ccco1 | | InChi: | InChI=1S/C27H36N4O7/c1-17(2)23(31-27(36)38-16-18-7-4-3-5-8-18)26(35)30-22(14-21-9-6-12-37-21)25(34)29-20(15-32)13-19-10-11-28-24(19)33/h3-9,12,17,19-20,22-23,32H,10-11,13-16H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t19-,20-,22-,23-/m0/s1 | | Definition date: | 2021-08-23 | | Last modified: | 2022-07-15 | | Release date: | 2022-07-20 | | Identifier: | N-[(benzyloxy)carbonyl]-L-valyl-3-furan-2-yl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide |
|
 | | 7VW | | Name: | N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | | Formula: | C30 H48 N4 O7 | | SMILES: | CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO | | InChi: | InChI=1S/C30H48N4O7/c1-19(41-30(5,6)7)24(34-28(39)40-18-20-11-9-8-10-12-20)27(38)33-23(16-29(2,3)4)26(37)32-22(17-35)15-21-13-14-31-25(21)36/h8-12,19,21-24,35H,13-18H2,1-7H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/t19-,21+,22+,23+,24+/m1/s1 | | Definition date: | 2021-08-23 | | Last modified: | 2022-07-15 | | Release date: | 2022-07-20 | | Identifier: | N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide |
|
 | | 7W5 | | Name: | N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | | Formula: | C28 H44 N4 O6 | | SMILES: | CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO | | InChi: | InChI=1S/C28H44N4O6/c1-27(2,3)15-21(24(35)30-20(16-33)14-19-12-13-29-23(19)34)31-25(36)22(28(4,5)6)32-26(37)38-17-18-10-8-7-9-11-18/h7-11,19-22,33H,12-17H2,1-6H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t19-,20-,21-,22+/m0/s1 | | Definition date: | 2021-08-23 | | Last modified: | 2022-07-15 | | Release date: | 2022-07-20 | | Identifier: | N-[(benzyloxy)carbonyl]-3-methyl-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide |
|
 | | 4QR | | Name: | 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(3-carboxyphenyl)methoxy]-1,3-benzothiazole-6-carboxylic acid | | Formula: | C22 H15 Cl2 N3 O6 S | | SMILES: | Cc1[nH]c(C(=O)Nc2sc3cc(cc(OCc4cccc(c4)C(O)=O)c3n2)C(O)=O)c(Cl)c1Cl | | InChi: | InChI=1S/C22H15Cl2N3O6S/c1-9-15(23)16(24)18(25-9)19(28)27-22-26-17-13(6-12(21(31)32)7-14(17)34-22)33-8-10-3-2-4-11(5-10)20(29)30/h2-7,25H,8H2,1H3,(H,29,30)(H,31,32)(H,26,27,28) | | Definition date: | 2021-07-07 | | Last modified: | 2022-07-15 | | Release date: | 2022-07-20 | | Identifier: | 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-[(3-carboxyphenyl)methoxy]-1,3-benzothiazole-6-carboxylic acid |
|
 | | 4QU | | Name: | 11-methyl-3-(pyridin-3-ylmethyl)-4H-pyrimido[5'',4'':5',6']pyrido[2',3':4,5]pyrimido[1,2-b]pyridine-4,6(3H)-dione | | Formula: | C20 H14 N6 O2 | | SMILES: | CC1=CC=CN2C(=O)c3cc4C(=O)N(Cc5cccnc5)C=Nc4nc3N=C12 | | InChi: | InChI=1S/C20H14N6O2/c1-12-4-3-7-26-18(12)24-17-15(20(26)28)8-14-16(23-17)22-11-25(19(14)27)10-13-5-2-6-21-9-13/h2-9,11H,10H2,1H3 | | Definition date: | 2021-08-03 | | Last modified: | 2022-07-15 | | Release date: | 2022-07-20 |
|
 | | 4R3 | | Name: | 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-5-oxidanyl-1,3-benzothiazole-6-carboxylic acid | | Formula: | C14 H9 Cl2 N3 O4 S | | SMILES: | Cc1[nH]c(C(=O)Nc2sc3cc(C(O)=O)c(O)cc3n2)c(Cl)c1Cl | | InChi: | InChI=1S/C14H9Cl2N3O4S/c1-4-9(15)10(16)11(17-4)12(21)19-14-18-6-3-7(20)5(13(22)23)2-8(6)24-14/h2-3,17,20H,1H3,(H,22,23)(H,18,19,21) | | Definition date: | 2021-07-07 | | Last modified: | 2022-07-15 | | Release date: | 2022-07-20 | | Identifier: | 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-5-oxidanyl-1,3-benzothiazole-6-carboxylic acid |
|
 | | 4VX | | Name: | 5-[[(2R)-7-bromanyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide | | Formula: | C22 H17 Br N2 O2 S2 | | SMILES: | ONC(=O)c1sc(Cn2c3C[CH](Sc3c4cc(Br)ccc24)c5ccccc5)cc1 | | InChi: | InChI=1S/C22H17BrN2O2S2/c23-14-6-8-17-16(10-14)21-18(11-20(29-21)13-4-2-1-3-5-13)25(17)12-15-7-9-19(28-15)22(26)24-27/h1-10,20,27H,11-12H2,(H,24,26)/t20-/m1/s1 | | Definition date: | 2021-07-07 | | Last modified: | 2022-07-15 | | Release date: | 2022-07-20 | | Identifier: | 5-[[(2~{R})-7-bromanyl-2-phenyl-2,3-dihydrothieno[3,2-b]indol-4-yl]methyl]-~{N}-oxidanyl-thiophene-2-carboxamide |
|
 | | 4WB | | Name: | 5-[[(2R)-2-(3-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide | | Formula: | C25 H26 Cl N3 O2 S | | SMILES: | CN1CCC2(CC1)[CH](N(Cc3sc(cc3)C(=O)NO)c4ccccc24)c5cccc(Cl)c5 | | InChi: | InChI=1S/C25H26ClN3O2S/c1-28-13-11-25(12-14-28)20-7-2-3-8-21(20)29(23(25)17-5-4-6-18(26)15-17)16-19-9-10-22(32-19)24(30)27-31/h2-10,15,23,31H,11-14,16H2,1H3,(H,27,30)/t23-/m1/s1 | | Definition date: | 2021-07-07 | | Last modified: | 2022-07-15 | | Release date: | 2022-07-20 | | Identifier: | 5-[[(2~{R})-2-(3-chlorophenyl)-1'-methyl-spiro[2~{H}-indole-3,4'-piperidine]-1-yl]methyl]-~{N}-oxidanyl-thiophene-2-carboxamide |
|
 | | 4XI | | Name: | 5-[[(2S)-2-(4-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide | | Formula: | C25 H26 Cl N3 O2 S | | SMILES: | CN1CCC2(CC1)[CH](N(Cc3sc(cc3)C(=O)NO)c4ccccc24)c5ccc(Cl)cc5 | | InChi: | InChI=1S/C25H26ClN3O2S/c1-28-14-12-25(13-15-28)20-4-2-3-5-21(20)29(23(25)17-6-8-18(26)9-7-17)16-19-10-11-22(32-19)24(30)27-31/h2-11,23,31H,12-16H2,1H3,(H,27,30)/t23-/m0/s1 | | Definition date: | 2021-07-07 | | Last modified: | 2022-07-15 | | Release date: | 2022-07-20 | | Identifier: | 5-[[(2~{S})-2-(4-chlorophenyl)-1'-methyl-spiro[2~{H}-indole-3,4'-piperidine]-1-yl]methyl]-~{N}-oxidanyl-thiophene-2-carboxamide |
|
 | | J7O | | Name: | 5-bromanyl-~{N}-methyl-3-nitro-2-[(4~{R},5~{S})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]benzamide | | Formula: | C31 H28 Br N5 O5 | | SMILES: | CNC(=O)c1cc(Br)cc(c1N2CC[C]3(C2)CN(C[CH]3c4ccccc4)C(=O)c5cncc6cc(O)ccc56)[N+]([O-])=O | | InChi: | InChI=1S/C31H28BrN5O5/c1-33-29(39)24-12-21(32)13-27(37(41)42)28(24)35-10-9-31(17-35)18-36(16-26(31)19-5-3-2-4-6-19)30(40)25-15-34-14-20-11-22(38)7-8-23(20)25/h2-8,11-15,26,38H,9-10,16-18H2,1H3,(H,33,39)/t26-,31+/m1/s1 | | Definition date: | 2021-04-20 | | Last modified: | 2022-07-15 | | Release date: | 2022-07-20 | | Identifier: | 5-bromanyl-~{N}-methyl-3-nitro-2-[(4~{R},5~{S})-2-(7-oxidanylisoquinolin-4-yl)carbonyl-4-phenyl-2,7-diazaspiro[4.4]nonan-7-yl]benzamide |
|
 | | J7R | | Name: | ~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide | | Formula: | C24 H24 Br N5 O4 | | SMILES: | CNC(=O)c1cc(Br)cc(c1N[CH]2CCCC[CH]2NC(=O)c3cncc4ccccc34)[N](=O)=O | | InChi: | InChI=1S/C24H24BrN5O4/c1-26-23(31)17-10-15(25)11-21(30(33)34)22(17)28-19-8-4-5-9-20(19)29-24(32)18-13-27-12-14-6-2-3-7-16(14)18/h2-3,6-7,10-13,19-20,28H,4-5,8-9H2,1H3,(H,26,31)(H,29,32)/t19-,20+/m1/s1 | | Definition date: | 2021-04-21 | | Last modified: | 2022-07-15 | | Release date: | 2022-07-20 | | Identifier: | ~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide |
|
 | | IQT | | Name: | Korormicin | | Formula: | C25 H39 N O5 | | SMILES: | CCCCCCCC[CH]1O[CH]1CC=CC=C[CH](O)CC(=O)NC2=C[C](C)(CC)OC2=O | | InChi: | InChI=1S/C25H39NO5/c1-4-6-7-8-9-12-15-21-22(30-21)16-13-10-11-14-19(27)17-23(28)26-20-18-25(3,5-2)31-24(20)29/h10-11,13-14,18-19,21-22,27H,4-9,12,15-17H2,1-3H3,(H,26,28)/b13-10+,14-11?/t19-,21+,22-,25-/m0/s1 | | Definition date: | 2022-07-11 | | Last modified: | 2022-07-15 | | Release date: | 2022-07-20 | | Identifier: | (3~{R})-~{N}-[(5~{S})-5-ethyl-5-methyl-2-oxidanylidene-furan-3-yl]-8-[(2~{S},3~{R})-3-octyloxiran-2-yl]-3-oxidanyl-octa-4,6-dienamide |
|
 | | 8K3 | | Name: | 3-(2-azanylethyl)-1H-indole-5-carboxamide | | Formula: | C11 H13 N3 O | | SMILES: | NCCc1c[nH]c2ccc(cc12)C(N)=O | | InChi: | InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15) | | Definition date: | 2022-03-08 | | Last modified: | 2022-07-15 | | Release date: | 2022-07-20 | | Identifier: | 3-(2-azanylethyl)-1~{H}-indole-5-carboxamide |
|
 | | O50 | | Name: | 2-[(2P)-2',3-dimethyl[2,4'-bipyridin]-5-yl]-N-[(5P)-5-(pyrazin-2-yl)pyridin-2-yl]acetamide | | Formula: | C23 H20 N6 O | | SMILES: | O=C(Nc1ccc(cn1)c1cnccn1)Cc1cc(C)c(nc1)c1ccnc(C)c1 | | InChi: | InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30) | | Definition date: | 2022-04-22 | | Last modified: | 2022-07-15 | | Release date: | 2022-07-20 | | Identifier: | 2-[(2P)-2',3-dimethyl[2,4'-bipyridin]-5-yl]-N-[(5P)-5-(pyrazin-2-yl)pyridin-2-yl]acetamide |
|
 | | OH6 | | Name: | ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (~{Z})-hexadec-9-enethioate | | Formula: | C37 H64 N7 O17 P3 S | | SMILES: | CCCCCCC=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O | | InChi: | InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b10-9-/t26-,30-,31+,32+,36-/m1/s1 | | Synonyms: | Palmitoleoyl-CoA | | Definition date: | 2022-05-02 | | Last modified: | 2022-07-15 | | Release date: | 2022-07-20 | | Identifier: | S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-hexadec-9-enethioate (non-preferred name) |
|
 | | RXI | | Name: | (6~{S})-7-[4-(cyclopropylcarbamoylamino)phenyl]carbonyl-3-methyl-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid | | Formula: | C18 H20 N6 O4 | | SMILES: | O=C(NC1CC1)Nc1ccc(cc1)C(=O)N1Cc2nnc(C)n2CC1C(=O)O | | InChi: | InChI=1S/C18H20N6O4/c1-10-21-22-15-9-24(14(17(26)27)8-23(10)15)16(25)11-2-4-12(5-3-11)19-18(28)20-13-6-7-13/h2-5,13-14H,6-9H2,1H3,(H,26,27)(H2,19,20,28)/t14-/m0/s1 | | Definition date: | 2022-06-23 | | Last modified: | 2022-07-11 | | Release date: | 2022-07-13 | | Identifier: | (4S,6S)-7-[4-(cyclopropylcarbamamido)benzoyl]-3-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid |
|
 | | 2IY | | Name: | 3-(4-chlorophenyl)-5-methylsulfanyl-1~{H}-pyrazole-4-carbonitrile | | Formula: | C11 H8 Cl N3 S | | SMILES: | CSc1[nH]nc(c2ccc(Cl)cc2)c1C#N | | InChi: | InChI=1S/C11H8ClN3S/c1-16-11-9(6-13)10(14-15-11)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15) | | Definition date: | 2021-06-22 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | 3-(4-chlorophenyl)-5-methylsulfanyl-1~{H}-pyrazole-4-carbonitrile |
|
 | | 4I0 | | Name: | 2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile | | Formula: | C30 H34 F2 N8 O S | | SMILES: | CCc1nc2ccc(cn2c1N(C)[CH]3NC(=C(S3)C#N)c4ccc(F)cc4)N5CCN(CC5)CC(=O)N6CC[CH](F)C6 | | InChi: | InChI=1S/C30H34F2N8OS/c1-3-24-29(36(2)30-35-28(25(16-33)42-30)20-4-6-21(31)7-5-20)40-18-23(8-9-26(40)34-24)38-14-12-37(13-15-38)19-27(41)39-11-10-22(32)17-39/h4-9,18,22,30,35H,3,10-15,17,19H2,1-2H3/t22-,30+/m1/s1 | | Definition date: | 2021-06-30 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | 2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile |
|
 | | 4IW | | Name: | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}oxane-3,4,5-triol (non-preferred name) | | Formula: | C12 H22 O10 Se2 | | SMILES: | OC1C([Se][Se]C2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O | | InChi: | InChI=1S/C12H22O10Se2/c13-1-3-5(15)7(17)9(19)11(21-3)23-24-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1 | | Definition date: | 2021-07-12 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]diselanyl}oxane-3,4,5-triol (non-preferred name) |
|
 | | 4IZ | | Name: | beta-D-galactopyranosyl 1-seleno-beta-D-galactopyranoside | | Formula: | C12 H22 O10 Se | | SMILES: | OC1C(OC(CO)C(O)C1O)[Se]C1OC(CO)C(O)C(O)C1O | | InChi: | InChI=1S/C12H22O10Se/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12+/m1/s1 | | Definition date: | 2021-07-12 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | beta-D-galactopyranosyl 1-seleno-beta-D-galactopyranoside |
|
 | | 4KW | | Name: | 1-monoenoyl-CoA | | Formula: | C28 H44 N7 O17 P3 S | | SMILES: | OC(C(NCCC(NCCSC(C1=CCCCC1)=O)=O)=O)C(C)(C)COP(O)(=O)OP(O)(OCC4OC(n2c3c(nc2)c(N)ncn3)C(C4OP(=O)(O)O)O)=O | | InChi: | InChI=1S/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h6,14-15,17,20-22,26,37-38H,3-5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1 | | Synonyms: | Cyclohex-1-ene-1-carbonyl-CoA | | Definition date: | 2015-04-01 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} cyclohex-1-ene-1-carbothioate (non-preferred name) |
|
 | | L3X | | Name: | 3'-deoxy-3'-(glycylamino)adenosine 5'-(dihydrogen phosphate) | | Formula: | C12 H18 N7 O7 P | | SMILES: | O=P(O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1NC(=O)CN | | InChi: | InChI=1S/C12H18N7O7P/c13-1-6(20)18-7-5(2-25-27(22,23)24)26-12(9(7)21)19-4-17-8-10(14)15-3-16-11(8)19/h3-5,7,9,12,21H,1-2,13H2,(H,18,20)(H2,14,15,16)(H2,22,23,24)/t5-,7-,9-,12-/m1/s1 | | Definition date: | 2022-02-25 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | 3'-deoxy-3'-(glycylamino)adenosine 5'-(dihydrogen phosphate) |
|
 | | I4M | | Name: | 8-Methyl-2,5,20-trioxa-8,13,17-triazatetracyclo[11.10.2.014,19.021,25]pentacosa-1(24),14(19),15,17,21(25),22-hexaene | | Formula: | C20 H25 N3 O3 | | SMILES: | CN1CCCCN2c3ccncc3Oc4ccc(OCCOCC1)cc24 | | InChi: | InChI=1S/C20H25N3O3/c1-22-8-2-3-9-23-17-6-7-21-15-20(17)26-19-5-4-16(14-18(19)23)25-13-12-24-11-10-22/h4-7,14-15H,2-3,8-13H2,1H3 | | Definition date: | 2022-06-02 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 |
|
 | | 1JA | | Name: | 2-ethylpyridine-4-carboximidothioic acid | | Formula: | C8 H10 N2 S | | SMILES: | CCc1cc(ccn1)C(S)=N | | InChi: | InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11) | | Definition date: | 2021-06-28 | | Last modified: | 2022-07-08 | | Release date: | 2022-07-13 | | Identifier: | 2-ethylpyridine-4-carboximidothioic acid |
|
