| K5L | Name: | (2~{R})-2-azanyl-3-(3-oxidanyl-3-oxidanylidene-propanoyl)oxy-propanoic acid | Formula: | C6 H9 N O6 | SMILES: | N[CH](COC(=O)CC(O)=O)C(O)=O | InChi: | InChI=1S/C6H9NO6/c7-3(6(11)12)2-13-5(10)1-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/t3-/m1/s1 | Definition date: | 2017-01-25 | Last modified: | 2024-10-02 | Release date: | 2018-01-24 | Identifier: | (2~{R})-2-azanyl-3-(3-oxidanyl-3-oxidanylidene-propanoyl)oxy-propanoic acid |
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| SFD | Name: | (S)-10-((2S,3S,4R)-5-((S)-((S)-(((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHOXY)(HYDROXY)PHOSPHORYLOXY)(HYDROXY)PHOSPHORYLOXY)-2,3,4-TRIHYDROXYPENTYL)-7,8-DIMETHYL-2,4-DIOXO-2,3,4,4A-TETRAHYDROBENZO[G]PTERIDINE-5(10H)-SULFONIC ACID | Formula: | C27 H35 N9 O18 P2 S | SMILES: | O=S(=O)(O)N2c1cc(c(cc1N(C3=NC(=O)NC(=O)C23)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C | InChi: | InChI=1S/C27H35N9O18P2S/c1-10-3-12-13(4-11(10)2)36(57(48,49)50)18-24(32-27(43)33-25(18)42)34(12)5-14(37)19(39)15(38)6-51-55(44,45)54-56(46,47)52-7-16-20(40)21(41)26(53-16)35-9-31-17-22(28)29-8-30-23(17)35/h3-4,8-9,14-16,18-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,33,42,43)(H,48,49,50)/t14-,15+,16+,18-,19-,20+,21+,26+/m0/s1 | Synonyms: | N5-SULFONO FLAVIN-ADENINE DINUCLEOTIDE | Definition date: | 2006-01-11 | Last modified: | 2024-09-27 | Identifier: | (4aS)-10-[(2S,3S,4R)-5-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-2,4-dioxo-2,4,4a,10-tetrahydrobenzo[g]pteridine-5(3H)-sulfonic acid (non-preferred name) |
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| ALS | Name: | (3S)-3-(sulfooxy)-L-serine | Formula: | C3 H7 N O7 S | SMILES: | C(C(C(OS(O)(=O)=O)O)N)(O)=O | InChi: | InChI=1S/C3H7NO7S/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H,8,9,10)/t1-,3+/m1/s1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | (3S)-3-(sulfooxy)-L-serine |
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| UT8 | Name: | 4-[(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde | Formula: | C16 H15 N O5 S | SMILES: | COc1ccc2N(CCOc2c1)[S](=O)(=O)c3ccc(C=O)cc3 | InChi: | InChI=1S/C16H15NO5S/c1-21-13-4-7-15-16(10-13)22-9-8-17(15)23(19,20)14-5-2-12(11-18)3-6-14/h2-7,10-11H,8-9H2,1H3 | Definition date: | 2021-03-17 | Last modified: | 2024-09-27 | Release date: | 2021-06-09 | Identifier: | 4-[(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde |
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| YJI | Name: | N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-beta-alaninamide | Formula: | C13 H27 N2 O8 P S | SMILES: | O=C(NCCSCCO)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O | InChi: | InChI=1S/C13H27N2O8PS/c1-13(2,9-23-24(20,21)22)11(18)12(19)15-4-3-10(17)14-5-7-25-8-6-16/h11,16,18H,3-9H2,1-2H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m0/s1 | Definition date: | 2023-02-08 | Last modified: | 2024-09-27 | Release date: | 2023-06-14 | Identifier: | N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-{2-[(2-hydroxyethyl)sulfanyl]ethyl}-beta-alaninamide |
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| ALT | Name: | THIOALANINE | Formula: | C3 H7 N O S | SMILES: | S=C(O)C(N)C | InChi: | InChI=1S/C3H7NOS/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | (2S)-2-aminopropanethioic O-acid |
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| SFE | Name: | (3S)-3-amino-3-phenylpropanoic acid | Formula: | C9 H11 N O2 | SMILES: | O=C(O)CC(N)c1ccccc1 | InChi: | InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 | Synonyms: | S-BETA-PHENYLALANINE | Definition date: | 2011-05-30 | Last modified: | 2024-09-27 | Identifier: | (3S)-3-amino-3-phenylpropanoic acid |
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| YX7 | Name: | [(1S)-3-amino-1-(hexanoylamino)-3-oxopropyl]boronic acid | Formula: | C9 H19 B N2 O4 | SMILES: | O=C(NC(CC(N)=O)B(O)O)CCCCC | InChi: | InChI=1S/C9H19BN2O4/c1-2-3-4-5-9(14)12-7(10(15)16)6-8(11)13/h7,15-16H,2-6H2,1H3,(H2,11,13)(H,12,14)/t7-/m1/s1 | Definition date: | 2021-04-05 | Last modified: | 2024-09-27 | Release date: | 2022-09-28 | Identifier: | [(1S)-3-amino-1-(hexanoylamino)-3-oxopropyl]boronic acid |
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| X04 | Name: | (2-AMINO-4-FORMYL-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE | Formula: | C8 H11 N2 O6 P | SMILES: | O=Cc1c(O)c(nc(N)c1COP(=O)(O)O)C | InChi: | InChI=1S/C8H11N2O6P/c1-4-7(12)5(2-11)6(8(9)10-4)3-16-17(13,14)15/h2,12H,3H2,1H3,(H2,9,10)(H2,13,14,15) | Synonyms: | 6-AMINO-PYRIDOXAL-5'-PHOSPHATE | Definition date: | 2003-10-27 | Last modified: | 2024-09-27 | Identifier: | (2-amino-4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate |
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| V9M | Name: | (3R)-N-[(1S)-1-carboxy-2-methylpropyl]-N,3,5,5-tetramethylhexan-1-aminium | Formula: | C15 H32 N O2 | SMILES: | C(C(C(C)C)[NH+](CCC(CC(C)(C)C)C)C)(O)=O | InChi: | InChI=1S/C15H31NO2/c1-11(2)13(14(17)18)16(7)9-8-12(3)10-15(4,5)6/h11-13H,8-10H2,1-7H3,(H,17,18)/p+1/t12-,13-/m0/s1 | Definition date: | 2020-07-21 | Last modified: | 2024-09-27 | Release date: | 2020-09-16 | Identifier: | (3R)-N-[(1S)-1-carboxy-2-methylpropyl]-N,3,5,5-tetramethylhexan-1-aminium |
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| T8P | Name: | 1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one | Formula: | C13 H18 N2 O2 | SMILES: | N2(CCN(c1ccc(cc1)OC)CC2)C(=O)C | InChi: | InChI=1S/C13H18N2O2/c1-11(16)14-7-9-15(10-8-14)12-3-5-13(17-2)6-4-12/h3-6H,7-10H2,1-2H3 | Definition date: | 2020-03-16 | Last modified: | 2024-09-27 | Release date: | 2020-03-25 | Identifier: | 1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one |
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| Y5S | Name: | (1S,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid | Formula: | C24 H41 N3 O8 S | SMILES: | CC(CC(C(=O)NC(C(O)S(=O)(=O)O)CC1CCNC1=O)NC(OCC3CC2CCCC(C2)C3)=O)C | InChi: | InChI=1S/C24H41N3O8S/c1-14(2)8-19(27-24(31)35-13-17-10-15-4-3-5-16(9-15)11-17)22(29)26-20(23(30)36(32,33)34)12-18-6-7-25-21(18)28/h14-20,23,30H,3-13H2,1-2H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19-,20-,23-/m0/s1 | Definition date: | 2021-02-04 | Last modified: | 2024-09-27 | Release date: | 2021-02-17 | Identifier: | (1S,2S)-2-{[N-({[(3-endo)-bicyclo[3.3.1]nonan-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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| R7A | Name: | S-[(4-bromo-1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate | Formula: | C10 H17 Br N O3 S2 | SMILES: | BrC1=C(C(N(O)C1(C)C)(C)C)CSS(=O)(=O)C | InChi: | InChI=1S/C10H18BrNO3S2/c1-9(2)7(6-16-17(5,14)15)8(11)10(3,4)12(9)13/h13H,6H2,1-5H3 | Definition date: | 2005-07-19 | Last modified: | 2024-09-27 | Identifier: | S-[(4-bromo-1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate |
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| ZL7 | Name: | (2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name) | Formula: | C23 H31 F4 N3 O5 S | SMILES: | OC(C(CC)NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)NC1CC1 | InChi: | InChI=1S/C23H31F4N3O5S/c1-2-17(19(31)22(33)28-16-9-10-16)30-21(32)18(12-36(34,35)11-13-3-4-13)29-20(23(25,26)27)14-5-7-15(24)8-6-14/h5-8,13,16-20,29,31H,2-4,9-12H2,1H3,(H,28,33)(H,30,32)/t17-,18-,19+,20-/m0/s1 | Definition date: | 2021-05-04 | Last modified: | 2024-09-27 | Release date: | 2021-05-12 | Identifier: | (2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name) |
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| ALV | Name: | (2S)-2-aminopropane-1,1-diol | Formula: | C3 H9 N O2 | SMILES: | OC(O)C(N)C | InChi: | InChI=1S/C3H9NO2/c1-2(4)3(5)6/h2-3,5-6H,4H2,1H3/t2-/m0/s1 | Definition date: | 2010-10-07 | Last modified: | 2024-09-27 | Identifier: | (2S)-2-aminopropane-1,1-diol |
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| Y5T | Name: | 2-chloro-N-(2-methylpyridin-4-yl)-5-nitrobenzamide | Formula: | C13 H10 Cl N3 O3 | SMILES: | Cc1cc(NC(=O)c2cc(ccc2Cl)[N+]([O-])=O)ccn1 | InChi: | InChI=1S/C13H10ClN3O3/c1-8-6-9(4-5-15-8)16-13(18)11-7-10(17(19)20)2-3-12(11)14/h2-7H,1H3,(H,15,16,18) | Definition date: | 2023-01-05 | Last modified: | 2024-09-27 | Release date: | 2024-04-17 | Identifier: | 2-chloro-N-(2-methylpyridin-4-yl)-5-nitrobenzamide |
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| QT4 | Name: | ~{N}-[[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]methyl]ethanamide | Formula: | C14 H17 B F2 N3 O | SMILES: | CC(=O)NCc1ccc2Cc3n(c(C)cc3C)[B](F)(F)n12 | InChi: | InChI=1S/C14H17BF2N3O/c1-9-6-10(2)19-14(9)7-12-4-5-13(8-18-11(3)21)20(12)15(19,16)17/h4-6H,7-8H2,1-3H3,(H,18,21) | Definition date: | 2019-12-17 | Last modified: | 2024-09-27 | Release date: | 2020-05-06 | Identifier: | ~{N}-[[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]methyl]ethanamide |
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| VOD | Name: | (4-VINYLPHENYL)METHANESULFONIC ACID | Formula: | C9 H10 O3 S | SMILES: | O=S(=O)(O)Cc1ccc(cc1)C=C | InChi: | InChI=1S/C9H10O3S/c1-2-8-3-5-9(6-4-8)7-13(10,11)12/h2-6H,1,7H2,(H,10,11,12) | Definition date: | 2014-05-09 | Last modified: | 2024-09-27 | Release date: | 2015-10-07 | Identifier: | (4-ethenylphenyl)methanesulfonic acid |
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| S08 | Name: | 2-(6-(((R)-2-amino-2-oxo-1-phenylethyl)carbamoyl)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid | Formula: | C18 H17 B N2 O6 | SMILES: | NC(=O)[CH](NC(=O)c1ccc2[CH](CC(O)=O)OB(O)c2c1)c3ccccc3 | InChi: | InChI=1S/C18H17BN2O6/c20-17(24)16(10-4-2-1-3-5-10)21-18(25)11-6-7-12-13(8-11)19(26)27-14(12)9-15(22)23/h1-8,14,16,26H,9H2,(H2,20,24)(H,21,25)(H,22,23)/t14-,16+/m0/s1 | Synonyms: | 2-[(3S)-6-[[(1R)-2-azanyl-2-oxidanylidene-1-phenyl-ethyl]carbamoyl]-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]ethanoic acid | Definition date: | 2020-11-04 | Last modified: | 2024-09-27 | Release date: | 2021-08-11 | Identifier: | 2-[(3~{S})-6-[[(1~{R})-2-azanyl-2-oxidanylidene-1-phenyl-ethyl]carbamoyl]-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]ethanoic acid |
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| 716 | Name: | 2-[2-(3-CHLORO-PHENYL)-2-HYDROXY-ACETYLAMINO]-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-3-METHYL-BUTYRAMIDE | Formula: | C22 H27 Cl N6 O4 S | SMILES: | O=C(c1nccs1)C(NC(=O)C(NC(=O)C(=O)c2cccc(Cl)c2)C(C)C)CCCNC(=[N@H])N | InChi: | InChI=1S/C22H27ClN6O4S/c1-12(2)16(29-20(33)17(30)13-5-3-6-14(23)11-13)19(32)28-15(7-4-8-27-22(24)25)18(31)21-26-9-10-34-21/h3,5-6,9-12,15-16H,4,7-8H2,1-2H3,(H,28,32)(H,29,33)(H4,24,25,27)/t15-,16-/m0/s1 | Definition date: | 2005-05-18 | Last modified: | 2024-09-27 | Identifier: | N-[(1S)-1-{[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]carbamoyl}-2-methylpropyl]-2-(3-chlorophenyl)-2-oxoacetamide |
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| T8S | Name: | 1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide | Formula: | C12 H22 N2 O2 | SMILES: | N1(CCC(C(N(C(C)C)C)=O)CC1)C(=O)C | InChi: | InChI=1S/C12H22N2O2/c1-9(2)13(4)12(16)11-5-7-14(8-6-11)10(3)15/h9,11H,5-8H2,1-4H3 | Definition date: | 2020-03-16 | Last modified: | 2024-09-27 | Release date: | 2020-03-25 | Identifier: | 1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide |
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| R7D | Name: | N~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyridin-2-yl)methyl]-L-cysteinamide | Formula: | C18 H18 F3 N3 O3 S | SMILES: | SCC(C(NCc1ncccc1)=O)NC(C(c2ccc(cc2)C(F)(F)F)O)=O | InChi: | InChI=1S/C18H18F3N3O3S/c19-18(20,21)12-6-4-11(5-7-12)15(25)17(27)24-14(10-28)16(26)23-9-13-3-1-2-8-22-13/h1-8,14-15,25,28H,9-10H2,(H,23,26)(H,24,27)/t14-,15+/m0/s1 | Definition date: | 2020-02-04 | Last modified: | 2024-09-27 | Release date: | 2020-08-05 | Identifier: | N~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyridin-2-yl)methyl]-L-cysteinamide |
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| ALY | Name: | N(6)-ACETYLLYSINE | Formula: | C8 H16 N2 O3 | SMILES: | O=C(NCCCCC(N)C(=O)O)C | InChi: | InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 | Definition date: | 2000-08-18 | Last modified: | 2024-09-27 | Identifier: | N~6~-acetyl-L-lysine |
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| XDV | Name: | 2-[2-(2-aminoethoxy)ethoxy]acetamide | Formula: | C6 H14 N2 O3 | SMILES: | NC(COCCOCCN)=O | InChi: | InChI=1S/C6H14N2O3/c7-1-2-10-3-4-11-5-6(8)9/h1-5,7H2,(H2,8,9) | Definition date: | 2020-12-11 | Last modified: | 2024-09-27 | Release date: | 2020-12-23 | Identifier: | 2-[2-(2-aminoethoxy)ethoxy]acetamide |
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| Y5X | Name: | 2-chloro-N-(5-fluoropyridin-3-yl)-5-nitrobenzamide | Formula: | C12 H7 Cl F N3 O3 | SMILES: | O=C(Nc1cc(F)cnc1)c1cc(ccc1Cl)[N+]([O-])=O | InChi: | InChI=1S/C12H7ClFN3O3/c13-11-2-1-9(17(19)20)4-10(11)12(18)16-8-3-7(14)5-15-6-8/h1-6H,(H,16,18) | Definition date: | 2023-01-05 | Last modified: | 2024-09-27 | Release date: | 2024-04-17 | Identifier: | 2-chloro-N-(5-fluoropyridin-3-yl)-5-nitrobenzamide |
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