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JWO

JWO
Name:	N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-2-hydroxy-2-methylpropanamide
Formula:	C27 H37 N3 O3
SMILES:	CC(C)(C)c1ccc(cc1)N(C(=O)C(C)(C)O)C(c1cccnc1)C(=O)NC1CCCCC1
InChi:	InChI=1S/C27H37N3O3/c1-26(2,3)20-13-15-22(16-14-20)30(25(32)27(4,5)33)23(19-10-9-17-28-18-19)24(31)29-21-11-7-6-8-12-21/h9-10,13-18,21,23,33H,6-8,11-12H2,1-5H3,(H,29,31)/t23-/m1/s1
Definition date:	2023-08-09
Last modified:	2024-09-27
Release date:	2024-01-24
Identifier:	N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-2-hydroxy-2-methylpropanamide

JX6

JX6
Name:	N~2~-[(benzyloxy)carbonyl]-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
Formula:	C22 H33 N3 O5
SMILES:	CC(C)(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCNC1=O)CO
InChi:	InChI=1S/C22H33N3O5/c1-22(2,3)12-18(25-21(29)30-14-15-7-5-4-6-8-15)20(28)24-17(13-26)11-16-9-10-23-19(16)27/h4-8,16-18,26H,9-14H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t16-,17+,18-/m0/s1
Definition date:	2023-08-09
Last modified:	2024-09-27
Release date:	2024-08-14
Identifier:	N~2~-[(benzyloxy)carbonyl]-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide

004

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

005

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

00C

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

00E

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

00I

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

00K

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

00L

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

00M

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

00N

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

00Q

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

00S

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

010

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

011

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

01B

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

01E

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

01W

01W
Name:	(2S)-2-ammonio-4-[(2,4-dinitrophenyl)amino]butanoate
Formula:	C10 H12 N4 O6
SMILES:	[O-][N+](=O)c1ccc(NCCC(C([O-])=O)[NH3+])c(c1)[N+]([O-])=O
InChi:	InChI=1S/C10H12N4O6/c11-7(10(15)16)3-4-12-8-2-1-6(13(17)18)5-9(8)14(19)20/h1-2,5,7,12H,3-4,11H2,(H,15,16)/t7-/m0/s1
Definition date:	2008-07-21
Last modified:	2024-09-27
Identifier:	(2S)-2-ammonio-4-[(2,4-dinitrophenyl)amino]butanoate

02A

02A
Name:	(2S)-azetidine-2-carboxylic acid
Formula:	C4 H7 N O2
SMILES:	O=C(O)C1NCC1
InChi:	InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1
Definition date:	2011-02-25
Last modified:	2024-09-27
Identifier:	(2S)-azetidine-2-carboxylic acid

02G

02G
Name:	(3S,4E)-3-hydroxy-7-sulfanylhept-4-enoic acid
Formula:	C7 H12 O3 S
SMILES:	O=C(O)CC(O)/C=C/CCS
InChi:	InChI=1S/C7H12O3S/c8-6(5-7(9)10)3-1-2-4-11/h1,3,6,8,11H,2,4-5H2,(H,9,10)/b3-1+/t6-/m1/s1
Definition date:	2011-05-04
Last modified:	2024-09-27
Identifier:	(3S,4E)-3-hydroxy-7-sulfanylhept-4-enoic acid

02J

02J
Name:	5-methyl-1,2-oxazole-3-carboxylic acid
Formula:	C5 H5 N O3
SMILES:	O=C(O)c1noc(c1)C
InChi:	InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)6-9-3/h2H,1H3,(H,7,8)
Definition date:	2011-06-17
Last modified:	2024-09-27
Identifier:	5-methyl-1,2-oxazole-3-carboxylic acid

02K

02K
Name:	1-aminocyclohexanecarboxylic acid
Formula:	C7 H13 N O2
SMILES:	O=C(O)C1(N)CCCCC1
InChi:	InChI=1S/C7H13NO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5,8H2,(H,9,10)
Definition date:	2011-06-15
Last modified:	2024-09-27
Identifier:	1-aminocyclohexanecarboxylic acid

02N

02N
Name:	1-(4-methylphenyl)methanamine
Formula:	C8 H11 N
SMILES:	NCc1ccc(cc1)C
InChi:	InChI=1S/C8H11N/c1-7-2-4-8(6-9)5-3-7/h2-5H,6,9H2,1H3
Definition date:	2011-06-17
Last modified:	2024-09-27
Identifier:	1-(4-methylphenyl)methanamine

02U

02U
Name:	14-methylhexadec-9-enoic acid
Formula:	C17 H32 O2
SMILES:	O=C(O)CCCCCCC/C=C/CCCC(C)CC
InChi:	InChI=1S/C17H32O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h6,8,16H,3-5,7,9-15H2,1-2H3,(H,18,19)
Definition date:	2011-06-10
Last modified:	2024-09-27
Identifier:	14-methylhexadec-9-enoic acid

02V

02V
Name:	(2S)-(3,4-dihydroxyphenyl)(methylamino)ethanoic acid
Formula:	C9 H11 N O4
SMILES:	O=C(O)C(c1cc(O)c(O)cc1)NC
InChi:	InChI=1S/C9H11NO4/c1-10-8(9(13)14)5-2-3-6(11)7(12)4-5/h2-4,8,10-12H,1H3,(H,13,14)/t8-/m0/s1
Definition date:	2011-06-10
Last modified:	2024-09-27
Identifier:	(2S)-(3,4-dihydroxyphenyl)(methylamino)ethanoic acid

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