 | | 3PL | | Name: | 3-PHENYLPROPANAL | | Formula: | C9 H10 O | | SMILES: | O=CCCc1ccccc1 | | InChi: | InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2 | | Definition date: | 2005-01-14 | | Last modified: | 2024-09-27 | | Identifier: | 3-phenylpropanal |
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 | | 3PX | | Name: | (3S)-3-(propan-2-yloxy)-L-proline | | Formula: | C8 H15 N O3 | | SMILES: | O=C(O)C1NCCC1OC(C)C | | InChi: | InChI=1S/C8H15NO3/c1-5(2)12-6-3-4-9-7(6)8(10)11/h5-7,9H,3-4H2,1-2H3,(H,10,11)/t6-,7-/m0/s1 | | Definition date: | 2011-04-26 | | Last modified: | 2024-09-27 | | Identifier: | (3S)-3-(propan-2-yloxy)-L-proline |
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 | | 3PY | | Name: | 3-HYDROXYPYRUVIC ACID | | Formula: | C3 H4 O4 | | SMILES: | O=C(O)C(=O)CO | | InChi: | InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7) | | Definition date: | 1999-07-08 | | Last modified: | 2024-09-27 | | Identifier: | 3-hydroxy-2-oxopropanoic acid |
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 | | 3Q8 | | Name: | 3-[2-[[5-[[(3E,4S)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid | | Formula: | C33 H40 N4 O6 | | SMILES: | CCC1=C(C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)[CH](C)C4=CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C | | InChi: | InChI=1S/C33H40N4O6/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/h7,19,34-35H,8-15H2,1-6H3,(H,38,39)(H,40,41)/b20-7+/t19-/m0/s1 | | Definition date: | 2014-10-03 | | Last modified: | 2024-09-27 | | Release date: | 2015-12-23 | | Identifier: | 3-[2-[[5-[[(3E,4S)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid |
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 | | 3QD | | Name: | ethylboronic acid | | Formula: | C2 H7 B O2 | | SMILES: | OB(O)CC | | InChi: | InChI=1S/C2H7BO2/c1-2-3(4)5/h4-5H,2H2,1H3 | | Definition date: | 2014-10-15 | | Last modified: | 2024-09-27 | | Release date: | 2014-11-12 | | Identifier: | ethylboronic acid |
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 | | 3QJ | | Name: | hexyl(trihydroxy)borate(1-) | | Formula: | C6 H16 B O3 | | SMILES: | O[B-](O)(O)CCCCCC | | InChi: | InChI=1S/C6H16BO3/c1-2-3-4-5-6-7(8,9)10/h8-10H,2-6H2,1H3/q-1 | | Definition date: | 2014-10-17 | | Last modified: | 2024-09-27 | | Release date: | 2014-11-12 | | Identifier: | hexyl(trihydroxy)borate(1-) |
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 | | 3QK | | Name: | trihydroxy(octyl)borate(1-) | | Formula: | C8 H20 B O3 | | SMILES: | O[B-](O)(O)CCCCCCCC | | InChi: | InChI=1S/C8H20BO3/c1-2-3-4-5-6-7-8-9(10,11)12/h10-12H,2-8H2,1H3/q-1 | | Definition date: | 2014-10-17 | | Last modified: | 2024-09-27 | | Release date: | 2014-11-12 | | Identifier: | trihydroxy(octyl)borate(1-) |
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 | | 3QN | | Name: | (E)-N~6~-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-lysine | | Formula: | C15 H23 N2 O7 P | | SMILES: | O=C(O)C(N)CCCC/N=C/c1c(ccc(c1O)C)COP(=O)(O)O | | InChi: | InChI=1S/C15H23N2O7P/c1-10-5-6-11(9-24-25(21,22)23)12(14(10)18)8-17-7-3-2-4-13(16)15(19)20/h5-6,8,13,18H,2-4,7,9,16H2,1H3,(H,19,20)(H2,21,22,23)/b17-8+/t13-/m0/s1 | | Definition date: | 2011-02-09 | | Last modified: | 2024-09-27 | | Identifier: | (E)-N~6~-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-lysine |
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 | | 3R5 | | Name: | 5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde | | Formula: | C14 H13 N O3 | | SMILES: | O=Cc2c(OCc1cccnc1)ccc(OC)c2 | | InChi: | InChI=1S/C14H13NO3/c1-17-13-4-5-14(12(7-13)9-16)18-10-11-3-2-6-15-8-11/h2-9H,10H2,1H3 | | Definition date: | 2011-03-24 | | Last modified: | 2024-09-27 | | Identifier: | 5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde |
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 | | 3RD | | Name: | 4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid | | Formula: | C15 H14 N3 O8 P | | SMILES: | O=C(O)c2ccc(/N=N/c1nc(c(O)c(c1COP(=O)(O)O)C=O)C)cc2 | | InChi: | InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)/b18-17+ | | Synonyms: | FOBISIN101 | | Definition date: | 2011-05-21 | | Last modified: | 2024-09-27 | | Identifier: | 4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid |
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 | | 004 | | Name: | (2S)-amino(phenyl)ethanoic acid | | Formula: | C8 H9 N O2 | | SMILES: | O=C(O)C(N)c1ccccc1 | | InChi: | InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m0/s1 | | Synonyms: | L-Phenylglycine | | Definition date: | 2010-04-27 | | Last modified: | 2024-09-27 | | Identifier: | (2S)-amino(phenyl)ethanoic acid |
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 | | 005 | | Name: | (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid | | Formula: | C10 H13 N O3 | | SMILES: | O=C(O)C(O)C(N)Cc1ccccc1 | | InChi: | InChI=1S/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14)/t8-,9-/m0/s1 | | Definition date: | 2010-04-27 | | Last modified: | 2024-09-27 | | Identifier: | (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid |
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 | | 00C | | Name: | 3-sulfo-D-alanine | | Formula: | C3 H7 N O5 S | | SMILES: | O=C(O)C(N)CS(=O)(=O)O | | InChi: | InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m1/s1 | | Synonyms: | D-Cysteine sulfinic acid | | Definition date: | 2008-12-24 | | Last modified: | 2024-09-27 | | Identifier: | 3-sulfo-D-alanine |
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 | | 00E | | Name: | morpholin-4-ylacetic acid | | Formula: | C6 H11 N O3 | | SMILES: | O=C(O)CN1CCOCC1 | | InChi: | InChI=1S/C6H11NO3/c8-6(9)5-7-1-3-10-4-2-7/h1-5H2,(H,8,9) | | Definition date: | 2010-04-27 | | Last modified: | 2024-09-27 | | Identifier: | morpholin-4-ylacetic acid |
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 | | 00I | | Name: | N-[(1R)-1-(4-carbamimidoylbenzyl)-2-oxo-2-piperidin-1-ylethyl]-N~2~-(naphthalen-2-ylsulfonyl)-L-alpha-glutamine | | Formula: | C30 H35 N5 O6 S | | SMILES: | O=C(N1CCCCC1)C(NC(=O)C(NS(=O)(=O)c3cc2ccccc2cc3)CCC(=O)O)Cc4ccc(C(=[N@H])N)cc4 | | InChi: | InChI=1S/C30H35N5O6S/c31-28(32)22-10-8-20(9-11-22)18-26(30(39)35-16-4-1-5-17-35)33-29(38)25(14-15-27(36)37)34-42(40,41)24-13-12-21-6-2-3-7-23(21)19-24/h2-3,6-13,19,25-26,34H,1,4-5,14-18H2,(H3,31,32)(H,33,38)(H,36,37)/t25-,26+/m0/s1 | | Definition date: | 2010-10-19 | | Last modified: | 2024-09-27 | | Identifier: | N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-N~2~-(naphthalen-2-ylsulfonyl)-L-alpha-glutamine |
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 | | 00K | | Name: | (1S,7S)-7-amino-N-[(2R,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide | | Formula: | C28 H44 N6 O4 | | SMILES: | O=C(NC1CCCCC1)C(O)C(NC(=O)C3N2C(=O)C(N)(CCN2CC3)Cc4ccccc4)CCCCN | | InChi: | InChI=1S/C28H44N6O4/c29-16-8-7-13-22(24(35)26(37)31-21-11-5-2-6-12-21)32-25(36)23-14-17-33-18-15-28(30,27(38)34(23)33)19-20-9-3-1-4-10-20/h1,3-4,9-10,21-24,35H,2,5-8,11-19,29-30H2,(H,31,37)(H,32,36)/t22-,23-,24-,28+/m0/s1 | | Synonyms: | MOL-106 | | Definition date: | 2010-10-27 | | Last modified: | 2024-09-27 | | Identifier: | (1S,7S)-7-amino-N-[(2S,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide |
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 | | 00L | | Name: | (1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{(1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide | | Formula: | C30 H42 N8 O4 | | SMILES: | O=C(NCCc1ccccc1)C(O)C(NC(=O)C3N2C(=O)C(N)(CCN2CC3)Cc4ccccc4)CCCNC(=[N@H])N | | InChi: | InChI=1S/C30H42N8O4/c31-29(32)35-16-7-12-23(25(39)27(41)34-17-13-21-8-3-1-4-9-21)36-26(40)24-14-18-37-19-15-30(33,28(42)38(24)37)20-22-10-5-2-6-11-22/h1-6,8-11,23-25,39H,7,12-20,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t23-,24-,25-,30+/m0/s1 | | Synonyms: | MOL-126 | | Definition date: | 2010-10-28 | | Last modified: | 2024-09-27 | | Identifier: | (1S,7S)-7-amino-7-benzyl-N-{(2S,3S)-6-carbamimidamido-2-hydroxy-1-oxo-1-[(2-phenylethyl)amino]hexan-3-yl}-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide |
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 | | 00M | | Name: | (2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid | | Formula: | C10 H13 N O3 | | SMILES: | O=C(O)C(O)C(N)Cc1ccccc1 | | InChi: | InChI=1S/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14)/t8-,9+/m0/s1 | | Definition date: | 2010-07-16 | | Last modified: | 2024-09-27 | | Identifier: | (2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid |
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 | | 00N | | Name: | (1S,7S)-7-amino-7-benzyl-N-{(1S)-4-carbamimidamido-1-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-8-oxohexahydro-1H-pyra
zolo[1,2-a]pyridazine-1-carboxamide | | Formula: | C24 H34 N8 O3 S | | SMILES: | O=C3N1N(CCC1C(=O)NC(C(O)c2nccs2)CCCNC(=[N@H])N)CCC3(N)Cc4ccccc4 | | InChi: | InChI=1S/C24H34N8O3S/c25-23(26)29-10-4-7-17(19(33)21-28-11-14-36-21)30-20(34)18-8-12-31-13-9-24(27,22(35)32(18)31)15-16-5-2-1-3-6-16/h1-3,5-6,11,14,17-19,33H,4,7-10,12-13,15,27H2,(H,30,34)(H4,25,26,29)/t17-,18-,19-,24+/m0/s1 | | Synonyms: | MOL-127 | | Definition date: | 2010-10-28 | | Last modified: | 2024-09-27 | | Identifier: | (1S,7S)-7-amino-7-benzyl-N-[(1S,2S)-5-carbamimidamido-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide |
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 | | 00Q | | Name: | D-phenylalanyl-N-{(1S)-1-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-4-carbamimidamidobutyl}-L-prolinamide | | Formula: | C27 H35 N7 O3 S | | SMILES: | O=C(N1CCCC1C(=O)NC(CCCNC(=[N@H])N)C(O)c2nc3ccccc3s2)C(N)Cc4ccccc4 | | InChi: | InChI=1S/C27H35N7O3S/c28-18(16-17-8-2-1-3-9-17)26(37)34-15-7-12-21(34)24(36)32-20(11-6-14-31-27(29)30)23(35)25-33-19-10-4-5-13-22(19)38-25/h1-5,8-10,13,18,20-21,23,35H,6-7,11-12,14-16,28H2,(H,32,36)(H4,29,30,31)/t18-,20+,21+,23+/m1/s1 | | Synonyms: | RWJ-30353 | | Definition date: | 2010-10-28 | | Last modified: | 2024-09-27 | | Identifier: | D-phenylalanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-prolinamide |
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 | | 00S | | Name: | 4-(aminomethyl)benzenecarboximidamide | | Formula: | C8 H11 N3 | | SMILES: | [N@H]=C(c1ccc(cc1)CN)N | | InChi: | InChI=1S/C8H11N3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5,9H2,(H3,10,11) | | Definition date: | 2010-11-12 | | Last modified: | 2024-09-27 | | Identifier: | 4-(aminomethyl)benzenecarboximidamide |
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 | | 010 | | Name: | phenylmethanol | | Formula: | C7 H8 O | | SMILES: | OCc1ccccc1 | | InChi: | InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 | | Definition date: | 2010-11-15 | | Last modified: | 2024-09-27 | | Release date: | 2013-12-25 | | Identifier: | phenylmethanol |
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 | | 011 | | Name: | 7-aminoheptanoic acid | | Formula: | C7 H15 N O2 | | SMILES: | O=C(O)CCCCCCN | | InChi: | InChI=1S/C7H15NO2/c8-6-4-2-1-3-5-7(9)10/h1-6,8H2,(H,9,10) | | Definition date: | 2010-11-16 | | Last modified: | 2024-09-27 | | Identifier: | 7-aminoheptanoic acid |
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 | | 01B | | Name: | (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid | | Formula: | C10 H13 N O3 | | SMILES: | O=C(O)C(O)C(N)Cc1ccccc1 | | InChi: | InChI=1S/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14)/t8-,9+/m1/s1 | | Definition date: | 2010-06-18 | | Last modified: | 2024-09-27 | | Identifier: | (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoic acid |
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 | | 01E | | Name: | (2S)-2-(3,3-dimethylbutanoylamino)-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[(4-iodophenyl)methylamino]-4-oxo-butan-2-yl]amino]-
1,4-dioxo-4-pyrrol-1-yl-butan-2-yl]-3,3-dimethyl-butanamide | | Formula: | C31 H44 I N5 O6 | | SMILES: | O=C(n1cccc1)CC(C(=O)NC(C)C(O)C(=O)NCc2ccc(I)cc2)NC(=O)C(NC(=O)CC(C)(C)C)C(C)(C)C | | InChi: | InChI=1S/C31H44IN5O6/c1-19(25(40)28(42)33-18-20-10-12-21(32)13-11-20)34-27(41)22(16-24(39)37-14-8-9-15-37)35-29(43)26(31(5,6)7)36-23(38)17-30(2,3)4/h8-15,19,22,25-26,40H,16-18H2,1-7H3,(H,33,42)(H,34,41)(H,35,43)(H,36,38)/t19-,22-,25-,26+/m0/s1 | | Synonyms: | BILC 821 | | Definition date: | 2008-11-07 | | Last modified: | 2024-09-27 | | Identifier: | (2S,3S)-3-{[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl-N,N-bis{1-[N-(3,3-dimethylbutanoyl)-3-methyl-L-valyl-N-{(1S,2S)-1-hydroxy-1-[N-(4-iodobenzyl)amide]propan-2-yl}-L-alpha-asparaginyl]-1H-pyrrol-2-yl}-L-asparaginyl]amino}-2-hydroxy-N-(4-iodobenzyl)butanamide |
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