 | | NYB | | Name: | N-METHYL-S-[(1R)-1-METHYLPROPYL]-L-CYSTEINE | | Formula: | C8 H17 N O2 S | | SMILES: | O=C(O)C(NC)CSC(CC)C | | InChi: | InChI=1S/C8H17NO2S/c1-4-6(2)12-5-7(9-3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)/t6-,7+/m1/s1 | | Definition date: | 2010-07-14 | | Last modified: | 2024-09-27 | | Identifier: | N-methyl-S-[(1R)-1-methylpropyl]-L-cysteine |
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 | | UG5 | | Name: | 4-[4-(trifluoromethyl)imidazol-1-yl]benzaldehyde | | Formula: | C11 H7 F3 N2 O | | SMILES: | FC(F)(F)c1cn(cn1)c2ccc(C=O)cc2 | | InChi: | InChI=1S/C11H7F3N2O/c12-11(13,14)10-5-16(7-15-10)9-3-1-8(6-17)2-4-9/h1-7H | | Definition date: | 2021-02-16 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-16 | | Identifier: | 4-[4-(trifluoromethyl)imidazol-1-yl]benzaldehyde |
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 | | QTU | | Name: | 3-(thiophen-2-yl)propanoic acid | | Formula: | C7 H8 O2 S | | SMILES: | C(CCc1cccs1)(=O)O | | InChi: | InChI=1S/C7H8O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,3-4H2,(H,8,9) | | Definition date: | 2020-09-13 | | Last modified: | 2024-09-27 | | Release date: | 2021-10-06 | | Identifier: | 3-(thiophen-2-yl)propanoic acid |
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 | | VNK | | Name: | N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide | | Formula: | C27 H52 N4 O5 | | SMILES: | O=C(NC(CC(C)C)C(O)C(C)C)C(NC(=O)C(NC(=O)CCCCC)C(C)C)CCC(=O)N(C)C | | InChi: | InChI=1S/C27H52N4O5/c1-10-11-12-13-22(32)30-24(18(4)5)27(36)28-20(14-15-23(33)31(8)9)26(35)29-21(16-17(2)3)25(34)19(6)7/h17-21,24-25,34H,10-16H2,1-9H3,(H,28,36)(H,29,35)(H,30,32)/t20-,21-,24-,25-/m0/s1 | | Synonyms: | vinylketone carmaphycin analogue VNK1, double bound form | | Definition date: | 2012-11-01 | | Last modified: | 2024-09-27 | | Release date: | 2014-01-29 | | Identifier: | N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide |
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 | | WY2 | | Name: | (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID | | Formula: | C15 H13 N3 O4 S2 | | SMILES: | O=C(O)C1=NC=C(C(=O)O)C(SC1)c2nc3sc4c(n3c2)CCC4 | | InChi: | InChI=1S/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-5,12H,1-3,6H2,(H,19,20)(H,21,22)/t12-/m1/s1 | | Definition date: | 2003-08-21 | | Last modified: | 2024-09-27 | | Identifier: | (7R)-7-(6,7-dihydro-5H-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid |
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 | | WY4 | | Name: | 7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FORMYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID | | Formula: | C13 H13 N3 O4 S | | SMILES: | O=C(O)C1=NC=C(C=O)C(SC1)c2nc3n(c2)CCOC3 | | InChi: | InChI=1S/C13H13N3O4S/c17-5-8-3-14-10(13(18)19)7-21-12(8)9-4-16-1-2-20-6-11(16)15-9/h3-5,12H,1-2,6-7H2,(H,18,19)/t12-/m1/s1 | | Definition date: | 2003-03-05 | | Last modified: | 2024-09-27 | | Identifier: | (7R)-7-(5,6-dihydro-8H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-formyl-2,7-dihydro-1,4-thiazepine-3-carboxylic acid |
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 | | V8U | | Name: | 3-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-2-[[5-[(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid | | Formula: | C33 H38 N4 O6 | | SMILES: | CCC1=C(C)C(=O)N=C1Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C | | InChi: | InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,34-35H,2,7,9-15H2,1,3-6H3,(H,38,39)(H,40,41) | | Definition date: | 2023-02-27 | | Last modified: | 2024-09-27 | | Release date: | 2024-02-28 | | Identifier: | 3-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-2-[[5-[(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid |
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 | | PM8 | | Name: | S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) DECANETHIOATE | | Formula: | C21 H41 N2 O7 P S | | SMILES: | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)O)CCCCCCCCC | | InChi: | InChI=1S/C21H41N2O7PS/c1-4-5-6-7-8-9-10-11-18(25)32-15-14-22-17(24)12-13-23-20(27)19(26)21(2,3)16-30-31(28)29/h19,26,31H,4-16H2,1-3H3,(H,22,24)(H,23,27)(H,28,29)/t19-/m0/s1 | | Definition date: | 2005-12-19 | | Last modified: | 2024-09-27 | | Identifier: | S-[2-({N-[(2R)-2-hydroxy-4-{[(R)-hydroxy(oxido)phosphanyl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] decanethioate |
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 | | RM9 | | Name: | (1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid | | Formula: | C10 H8 B F O4 | | SMILES: | B1(Oc3c(C(O)=O)c(ccc3C2C1C2)F)O | | InChi: | InChI=1S/C10H8BFO4/c12-7-2-1-4-5-3-6(5)11(15)16-9(4)8(7)10(13)14/h1-2,5-6,15H,3H2,(H,13,14)/t5-,6-/m1/s1 | | Definition date: | 2019-11-24 | | Last modified: | 2024-09-27 | | Release date: | 2020-03-25 | | Identifier: | (1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid |
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 | | UG8 | | Name: | 4-piperidin-1-ylsulfonylbenzaldehyde | | Formula: | C12 H15 N O3 S | | SMILES: | O=Cc1ccc(cc1)[S](=O)(=O)N2CCCCC2 | | InChi: | InChI=1S/C12H15NO3S/c14-10-11-4-6-12(7-5-11)17(15,16)13-8-2-1-3-9-13/h4-7,10H,1-3,8-9H2 | | Definition date: | 2021-02-16 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-piperidin-1-ylsulfonylbenzaldehyde |
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 | | NYG | | Name: | [(4Z)-2-[(1S)-1,3-DIAMINO-3-OXOPROPYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID | | Formula: | C15 H16 N4 O5 | | SMILES: | O=C(N)CC(N)C1=N/C(C(=O)N1CC(=O)O)=Cc2ccc(O)cc2 | | InChi: | InChI=1S/C15H16N4O5/c16-10(6-12(17)21)14-18-11(15(24)19(14)7-13(22)23)5-8-1-3-9(20)4-2-8/h1-5,10,20H,6-7,16H2,(H2,17,21)(H,22,23)/b11-5-/t10-/m0/s1 | | Synonyms: | CHROMOPHORE (ASN-TYR-GLY) | | Definition date: | 2007-01-19 | | Last modified: | 2024-09-27 | | Identifier: | {(4Z)-2-[(1S)-1,3-diamino-3-oxopropyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid |
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 | | SU8 | | Name: | (2R)-2-butylbutanedioic acid | | Formula: | C8 H14 O4 | | SMILES: | O=C(O)C(CC(=O)O)CCCC | | InChi: | InChI=1S/C8H14O4/c1-2-3-4-6(8(11)12)5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)/t6-/m1/s1 | | Synonyms: | (2R)-2-butylsuccinic acid | | Definition date: | 2014-07-25 | | Last modified: | 2024-09-27 | | Release date: | 2014-08-20 | | Identifier: | (2R)-2-butylbutanedioic acid |
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 | | WIG | | Name: | 6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-[(4-fluorophenyl)methyl]-5-methyl-1,2,3-benzotriazin-4-one | | Formula: | C21 H18 F N5 O3 | | SMILES: | Cn1nc(C)c(c1O)C(=O)c2ccc3N=NN(Cc4ccc(F)cc4)C(=O)c3c2C | | InChi: | InChI=1S/C21H18FN5O3/c1-11-15(19(28)18-12(2)24-26(3)20(18)29)8-9-16-17(11)21(30)27(25-23-16)10-13-4-6-14(22)7-5-13/h4-9,29H,10H2,1-3H3 | | Definition date: | 2023-10-04 | | Last modified: | 2024-09-27 | | Release date: | 2024-10-02 | | Identifier: | 6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-3-[(4-fluorophenyl)methyl]-5-methyl-1,2,3-benzotriazin-4-one |
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 | | RMD | | Name: | [(1,2,5,6-eta)-cyclooctane-1,2,5,6-tetrayl]{(1,2,3,4,5-eta)-1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]cyclopentadienyl}rhodium | | Formula: | C19 H24 N O2 Rh | | SMILES: | O=C1N(C(=O)CC1)CCC2%10C7C8C9C2[Rh]789%10456C3CCC6C5CCC34 | | InChi: | InChI=1S/C11H12NO2.C8H12.Rh/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9 | | Definition date: | 2013-10-18 | | Last modified: | 2024-09-27 | | Release date: | 2014-04-09 | | Identifier: | [(1,2,5,6-eta)-cyclooctane-1,2,5,6-tetrayl]{(1,2,3,4,5-eta)-1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]cyclopentadienyl}rhodium |
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 | | XBW | | Name: | ~{N}-(phenylmethyl)pyridine-2-carboxamide | | Formula: | C13 H12 N2 O | | SMILES: | O=C(NCc1ccccc1)c2ccccn2 | | InChi: | InChI=1S/C13H12N2O/c16-13(12-8-4-5-9-14-12)15-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16) | | Definition date: | 2023-06-06 | | Last modified: | 2024-09-27 | | Release date: | 2024-06-12 | | Identifier: | ~{N}-(phenylmethyl)pyridine-2-carboxamide |
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 | | NJR | | Name: | 2-chloranyl-N-[[1-[2-[(4-chlorophenyl)amino]-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide | | Formula: | C18 H25 Cl2 N3 O2 | | SMILES: | CC(C)(Nc1ccc(Cl)cc1)C(=O)N2CCC(CC2)CNC(=O)CCl | | InChi: | InChI=1S/C18H25Cl2N3O2/c1-18(2,22-15-5-3-14(20)4-6-15)17(25)23-9-7-13(8-10-23)12-21-16(24)11-19/h3-6,13,22H,7-12H2,1-2H3,(H,21,24) | | Synonyms: | prop-2-en-1-yl 7-O-carbamoyl-L-glycero-alpha-D-manno-heptoside | | Definition date: | 2022-08-17 | | Last modified: | 2024-09-27 | | Release date: | 2023-09-20 | | Identifier: | 2-chloranyl-~{N}-[[1-[2-[(4-chlorophenyl)amino]-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide |
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 | | S0Q | | Name: | 2-(1-hydroxy-6-((2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl)carbamoyl)-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid | | Formula: | C17 H20 B N3 O7 | | SMILES: | CN1CCN(CC1=O)C(=O)CNC(=O)c2ccc3[CH](CC(O)=O)OB(O)c3c2 | | InChi: | InChI=1S/C17H20BN3O7/c1-20-4-5-21(9-15(20)23)14(22)8-19-17(26)10-2-3-11-12(6-10)18(27)28-13(11)7-16(24)25/h2-3,6,13,27H,4-5,7-9H2,1H3,(H,19,26)(H,24,25)/t13-/m0/s1 | | Synonyms: | 2-[(3S)-6-[[2-(4-methyl-3-oxidanylidene-piperazin-1-yl)-2-oxidanylidene-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-[[2-(4-methyl-3-oxidanylidene-piperazin-1-yl)-2-oxidanylidene-ethyl]carbamoyl]-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]ethanoic acid |
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 | | A1H4A | | Name: | 8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7S)-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid | | Formula: | C35 H37 F3 N6 O7 S | | SMILES: | Cc1ccc(cc1C(F)(F)F)c2cc(cn3cc(nc23)C(=O)N4CCN(CC[CH]4C(=O)NCCN5CCOCC5)[S](=O)(=O)c6ccccc6)C(O)=O | | InChi: | InChI=1S/C35H37F3N6O7S/c1-23-7-8-24(20-28(23)35(36,37)38)27-19-25(34(47)48)21-42-22-29(40-31(27)42)33(46)44-14-13-43(52(49,50)26-5-3-2-4-6-26)11-9-30(44)32(45)39-10-12-41-15-17-51-18-16-41/h2-8,19-22,30H,9-18H2,1H3,(H,39,45)(H,47,48)/t30-/m0/s1 | | Synonyms: | LIPID FRAGMENT | | Definition date: | 2024-02-13 | | Last modified: | 2024-09-27 | | Release date: | 2024-05-22 | | Identifier: | 8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7~{S})-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid |
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 | | S0R | | Name: | (2S)-2-benzamido-4-methyl-pentanoic acid | | Formula: | C13 H17 N O3 | | SMILES: | CC(C)C[CH](NC(=O)c1ccccc1)C(O)=O | | InChi: | InChI=1S/C13H17NO3/c1-9(2)8-11(13(16)17)14-12(15)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1 | | Definition date: | 2023-04-07 | | Last modified: | 2024-09-27 | | Release date: | 2023-04-19 | | Identifier: | (2~{S})-2-benzamido-4-methyl-pentanoic acid |
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 | | UTL | | Name: | (1R,2S)-2-{[N-({2-[(4-fluorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | | Formula: | C24 H36 F N3 O8 S2 | | SMILES: | CC(C)CC(NC(=O)OCC(C)(C)Sc1ccc(F)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | | InChi: | InChI=1S/C24H36FN3O8S2/c1-14(2)11-18(28-23(32)36-13-24(3,4)37-17-7-5-16(25)6-8-17)21(30)27-19(22(31)38(33,34)35)12-15-9-10-26-20(15)29/h5-8,14-15,18-19,22,31H,9-13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22+/m0/s1 | | Definition date: | 2022-08-25 | | Last modified: | 2024-09-27 | | Release date: | 2022-09-07 | | Identifier: | (1R,2S)-2-{[N-({2-[(4-fluorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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 | | Y3R | | Name: | ethyl 4-oxo-4-(2-{3-[2-({(1S)-1-[(3P)-3-(thiophen-3-yl)phenyl]ethyl}carbamoyl)phenyl]propanoyl}hydrazinyl)butanoate | | Formula: | C28 H31 N3 O5 S | | SMILES: | O=C(OCC)CCC(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)c1cccc(c1)c1ccsc1 | | InChi: | InChI=1S/C28H31N3O5S/c1-3-36-27(34)14-13-26(33)31-30-25(32)12-11-20-7-4-5-10-24(20)28(35)29-19(2)21-8-6-9-22(17-21)23-15-16-37-18-23/h4-10,15-19H,3,11-14H2,1-2H3,(H,29,35)(H,30,32)(H,31,33) | | Definition date: | 2023-11-17 | | Last modified: | 2024-09-27 | | Release date: | 2024-04-03 | | Identifier: | ethyl 4-oxo-4-(2-{3-[2-({(1S)-1-[(3P)-3-(thiophen-3-yl)phenyl]ethyl}carbamoyl)phenyl]propanoyl}hydrazinyl)butanoate |
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 | | YHA | | Name: | Homocitrulline | | Formula: | C7 H15 N3 O3 | | SMILES: | NC(CCCCNC(N)=O)C(=O)O | | InChi: | InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 | | Synonyms: | N~6~-carbamoyl-L-lysine | | Definition date: | 2021-03-04 | | Last modified: | 2024-09-27 | | Release date: | 2022-05-25 | | Identifier: | N~6~-carbamoyl-L-lysine |
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 | | UGE | | Name: | 4-(3,4-dihydro-2~{H}-quinolin-1-ylsulfonyl)benzaldehyde | | Formula: | C16 H15 N O3 S | | SMILES: | O=Cc1ccc(cc1)[S](=O)(=O)N2CCCc3ccccc23 | | InChi: | InChI=1S/C16H15NO3S/c18-12-13-7-9-15(10-8-13)21(19,20)17-11-3-5-14-4-1-2-6-16(14)17/h1-2,4,6-10,12H,3,5,11H2 | | Definition date: | 2021-02-16 | | Last modified: | 2024-09-27 | | Release date: | 2021-06-09 | | Identifier: | 4-(3,4-dihydro-2~{H}-quinolin-1-ylsulfonyl)benzaldehyde |
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 | | QU5 | | Name: | 4-methoxycyclohexa-2,5-diene-1-thione | | Formula: | C7 H10 O S | | SMILES: | CO[CH]1C=C[CH](S)C=C1 | | InChi: | InChI=1S/C7H10OS/c1-8-6-2-4-7(9)5-3-6/h2-7,9H,1H3/t6-,7+ | | Definition date: | 2020-08-11 | | Last modified: | 2024-09-27 | | Release date: | 2021-04-21 | | Identifier: | 4-methoxycyclohexa-2,5-diene-1-thiol |
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 | | ZIN | | Name: | 7-(pyridin-2-ylmethyl)quinolin-8-ol | | Formula: | C15 H12 N2 O | | SMILES: | Oc1c(ccc2cccnc12)Cc3ncccc3 | | InChi: | InChI=1S/C15H12N2O/c18-15-12(10-13-5-1-2-8-16-13)7-6-11-4-3-9-17-14(11)15/h1-9,18H,10H2 | | Definition date: | 2009-09-15 | | Last modified: | 2024-09-27 | | Identifier: | 7-(pyridin-2-ylmethyl)quinolin-8-ol |
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