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28H

28H
Name:	(2R,3R)-3-hydroxy-2,4-dimethylpentanoic acid
Formula:	C7 H14 O3
SMILES:	O=C(O)C(C)C(O)C(C)C
InChi:	InChI=1S/C7H14O3/c1-4(2)6(8)5(3)7(9)10/h4-6,8H,1-3H3,(H,9,10)/t5-,6-/m1/s1
Definition date:	2013-09-10
Last modified:	2024-09-27
Release date:	2014-05-21
Identifier:	(2R,3R)-3-hydroxy-2,4-dimethylpentanoic acid

28J

28J
Name:	D-alloisoleucine
Formula:	C6 H13 N O2
SMILES:	O=C(O)C(N)C(C)CC
InChi:	InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1
Definition date:	2013-09-10
Last modified:	2024-09-27
Release date:	2014-05-21
Identifier:	D-alloisoleucine

28K

28K
Name:	(2E)-3-{(2S)-2-[(1R)-1-hydroxyethyl]oxiran-2-yl}prop-2-enoic acid
Formula:	C7 H10 O4
SMILES:	O=C(O)C=CC1(OC1)C(O)C
InChi:	InChI=1S/C7H10O4/c1-5(8)7(4-11-7)3-2-6(9)10/h2-3,5,8H,4H2,1H3,(H,9,10)/b3-2+/t5?,7-/m0/s1
Definition date:	2013-09-10
Last modified:	2024-09-27
Release date:	2014-05-21
Identifier:	(2E)-3-{(2S)-2-[(1R)-1-hydroxyethyl]oxiran-2-yl}prop-2-enoic acid

ASY

ASY
Name:	(12E)-10-oxooctadec-12-enoic acid
Formula:	C18 H32 O3
SMILES:	O=C(C/C=C/CCCCC)CCCCCCCCC(=O)O
InChi:	InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11H,2-7,9-10,12-16H2,1H3,(H,20,21)/b11-8+
Definition date:	2008-03-10
Last modified:	2024-09-27
Identifier:	(12E)-10-oxooctadec-12-enoic acid

295

295
Name:	(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid
Formula:	C9 H9 F O4
SMILES:	Fc1ccc(cc1)C(O)C(O)C(=O)O
InChi:	InChI=1S/C9H9FO4/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,11-12H,(H,13,14)/t7-,8-/m0/s1
Definition date:	2007-11-27
Last modified:	2024-09-27
Identifier:	(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid

296

296
Name:	(3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic acid
Formula:	C10 H11 F2 N O3
SMILES:	O=C(O)C(F)(F)C(c1ccc(OC)cc1)N
InChi:	InChI=1S/C10H11F2NO3/c1-16-7-4-2-6(3-5-7)8(13)10(11,12)9(14)15/h2-5,8H,13H2,1H3,(H,14,15)/t8-/m1/s1
Definition date:	2007-11-27
Last modified:	2024-09-27
Identifier:	(3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic acid

ATJ

ATJ
Name:	ETHYL HYDROGEN PHOSPHONATE
Formula:	C2 H7 O3 P
SMILES:	O=P(O)OCC
InChi:	InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)
Definition date:	2005-09-07
Last modified:	2024-09-27
Identifier:	ethyl hydrogen (R)-phosphonate

299

299
Name:	2,6-DIFORMYL-4-METHYLPHENYL DIHYDROGEN PHOSPHATE
Formula:	C9 H9 O6 P
SMILES:	O=P(Oc1c(cc(cc1C=O)C)C=O)(O)O
InChi:	InChI=1S/C9H9O6P/c1-6-2-7(4-10)9(8(3-6)5-11)15-16(12,13)14/h2-5H,1H3,(H2,12,13,14)
Synonyms:	RU78299
Definition date:	2003-06-20
Last modified:	2024-09-27
Identifier:	2,6-diformyl-4-methylphenyl dihydrogen phosphate

29N

29N
Name:	1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one
Formula:	C12 H21 N3 O3
SMILES:	O=C(N1CN(C(=O)CC)CN(C(=O)CC)C1)CC
InChi:	InChI=1S/C12H21N3O3/c1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3/h4-9H2,1-3H3
Synonyms:	1,1',1''-(1,3,5-triazinane-1,3,5-triyl)triprop-2-en-1-one, bound form
Definition date:	2013-09-12
Last modified:	2024-09-27
Release date:	2014-02-05
Identifier:	1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one

29O

29O
Name:	N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide)
Formula:	C12 H12 Br3 N3 O3
SMILES:	O=C(Nc1cc(cc(c1)NC(=O)CBr)NC(=O)CBr)CBr
InChi:	InChI=1S/C12H12Br3N3O3/c13-4-10(19)16-7-1-8(17-11(20)5-14)3-9(2-7)18-12(21)6-15/h1-3H,4-6H2,(H,16,19)(H,17,20)(H,18,21)
Definition date:	2013-09-12
Last modified:	2024-09-27
Release date:	2014-02-05
Identifier:	N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide)

29P

29P
Name:	3-[(5S)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid
Formula:	C20 H24 N2 O9
SMILES:	O=C(O)CCc1c(nc(c1CC(=O)O)C)CC2C(=C(C(=O)N2)CCC(=O)O)CC(=O)O
InChi:	InChI=1S/C20H24N2O9/c1-9-12(6-18(27)28)10(2-4-16(23)24)14(21-9)8-15-13(7-19(29)30)11(20(31)22-15)3-5-17(25)26/h15,21H,2-8H2,1H3,(H,22,31)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/t15-/m0/s1
Synonyms:	Dipyrromethanone
Definition date:	2013-09-12
Last modified:	2024-09-27
Release date:	2014-04-02
Identifier:	3-[(5S)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid

2A1

2A1
Name:	(2S)-2-aminopropan-1-ol
Formula:	C3 H9 N O
SMILES:	C[CH](N)CO
InChi:	InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m0/s1
Definition date:	2010-01-06
Last modified:	2024-09-27
Identifier:	(2S)-2-azanylpropan-1-ol

2A2

2A2
Name:	4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutane-1-thiol
Formula:	C14 H19 Cl N2 O S
SMILES:	O=C(N2CCN(c1cccc(Cl)c1)CC2)CCCS
InChi:	InChI=1S/C14H19ClN2OS/c15-12-3-1-4-13(11-12)16-6-8-17(9-7-16)14(18)5-2-10-19/h1,3-4,11,19H,2,5-10H2
Definition date:	2010-09-13
Last modified:	2024-09-27
Identifier:	1-[4-(3-chlorophenyl)piperazin-1-yl]-4-sulfanylbutan-1-one

2AG

2AG
Name:	(2S)-2-aminopent-4-enoic acid
Formula:	C5 H9 N O2
SMILES:	O=C(O)C(N)C/C=C
InChi:	InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/t4-/m0/s1
Synonyms:	L-allylglycine
Definition date:	2008-04-17
Last modified:	2024-09-27
Identifier:	(2S)-2-aminopent-4-enoic acid

AUX

AUX
Name:	4-METHYL-4-[8-QUINOLINIUM-4-ENE]-4,N-METHYL-THREONINE
Formula:	C21 H29 N2 O3
SMILES:	CN[CH]([CH](O)[CH](C)CC=CCCC[n+]1cccc2ccccc12)C(O)=O
InChi:	InChI=1S/C21H28N2O3/c1-16(20(24)19(22-2)21(25)26)10-5-3-4-8-14-23-15-9-12-17-11-6-7-13-18(17)23/h3,5-7,9,11-13,15-16,19-20,22,24H,4,8,10,14H2,1-2H3/p+1/b5-3+/t16-,19+,20-/m1/s1
Definition date:	2015-05-14
Last modified:	2024-09-27
Release date:	2015-12-29
Identifier:	(E,2S,3R,4R)-4-methyl-2-(methylamino)-3-oxidanyl-10-quinolin-1-ium-1-yl-dec-6-enoic acid

2AS

2AS
Name:	(2S,3S)-3-methyl-aspartic acid
Formula:	C5 H9 N O4
SMILES:	O=C(O)C(C)C(N)C(=O)O
InChi:	InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1
Definition date:	1999-08-05
Last modified:	2024-09-27
Identifier:	(3S)-3-methyl-L-aspartic acid

2AW

2AW
Name:	6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid
Formula:	C14 H23 N O9 S
SMILES:	O=C(OCC(S(=O)O)(C(C(=O)O)NCCC=O)C)CCCCC(=O)O
InChi:	InChI=1S/C14H23NO9S/c1-14(25(22)23,12(13(20)21)15-7-4-8-16)9-24-11(19)6-3-2-5-10(17)18/h8,12,15H,2-7,9H2,1H3,(H,17,18)(H,20,21)(H,22,23)/t12-,14-/m0/s1
Definition date:	2013-09-16
Last modified:	2024-09-27
Release date:	2014-07-30
Identifier:	6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid

AVH

AVH
Name:	(1R,2R,4R)-4-ethenylcyclohexane-1,2-diol
Formula:	C8 H14 O2
SMILES:	C1(CCC(C=C)CC1O)O
InChi:	InChI=1S/C8H14O2/c1-2-6-3-4-7(9)8(10)5-6/h2,6-10H,1,3-5H2/t6-,7?,8-/m1/s1
Definition date:	2016-11-11
Last modified:	2024-09-27
Release date:	2017-10-11
Identifier:	(1R,2R,4R)-4-ethenylcyclohexane-1,2-diol

AVN

AVN
Name:	(2S)-AMINO[(5S)-3-CHLORO-4,5-DIHYDROISOXAZOL-5-YL]ACETIC ACID
Formula:	C5 H7 Cl N2 O3
SMILES:	ClC1=NOC(C(C(=O)O)N)C1
InChi:	InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1
Synonyms:	ACIVICIN
Definition date:	2007-09-24
Last modified:	2024-09-27
Identifier:	(2S)-amino[(5S)-3-chloro-4,5-dihydroisoxazol-5-yl]ethanoic acid

AVU

AVU
Name:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
Formula:	C15 H22 F N5 O12 P2
SMILES:	FC1C(O)C(OC1)COP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
InChi:	InChI=1S/C15H22FN5O12P2/c16-6-1-29-7(10(6)22)2-30-34(25,26)33-35(27,28)31-3-8-11(23)12(24)15(32-8)21-5-20-9-13(17)18-4-19-14(9)21/h4-8,10-12,15,22-24H,1-3H2,(H,25,26)(H,27,28)(H2,17,18,19)/t6-,7-,8-,10+,11-,12-,15-/m1/s1
Synonyms:	arabinosyl-2-fluoro-deoxy-adenosine diphosphate ribose, ara-2'F-ADPR
Definition date:	2009-07-14
Last modified:	2024-09-27
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R)-4-fluoro-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

AVY

AVY
Name:	(1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C31 H48 N4 O10 S
SMILES:	C(CC1CCNC1=O)(C(S(O)(=O)=O)O)NC(C(CC(C)C)NC(=O)OC3(Cc2ccccc2)CCN(CC3)C(=O)OC(C)(C)C)=O
InChi:	InChI=1S/C31H48N4O10S/c1-20(2)17-23(26(37)33-24(27(38)46(41,42)43)18-22-11-14-32-25(22)36)34-28(39)44-31(19-21-9-7-6-8-10-21)12-15-35(16-13-31)29(40)45-30(3,4)5/h6-10,20,22-24,27,38H,11-19H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)(H,41,42,43)/t22-,23-,24-,27+/m0/s1
Synonyms:	bound form
Definition date:	2017-07-28
Last modified:	2024-09-27
Release date:	2018-04-04
Identifier:	(1R,2S)-2-{[N-({[4-benzyl-1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

2BL

2BL
Name:	(3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid
Formula:	C13 H17 N O6 S
SMILES:	O=S(=O)(c1ccc(cc1)C)NC(C(=O)O)C(C(=O)O)CC
InChi:	InChI=1S/C13H17NO6S/c1-3-10(12(15)16)11(13(17)18)14-21(19,20)9-6-4-8(2)5-7-9/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid

2BO

2BO
Name:	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-threonine
Formula:	C12 H19 N2 O8 P
SMILES:	O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C(O)C
InChi:	InChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/t7-,10+/m1/s1
Definition date:	2013-09-18
Last modified:	2024-09-27
Release date:	2013-11-06
Identifier:	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-threonine

AW4

AW4
Name:	(1S,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C22 H32 Cl N3 O8 S
SMILES:	C1(=O)NCCC1CC(NC(C(NC(=O)OCCc2cccc(c2)Cl)CC(C)C)=O)C(O)S(O)(=O)=O
InChi:	InChI=1S/C22H32ClN3O8S/c1-13(2)10-17(26-22(30)34-9-7-14-4-3-5-16(23)11-14)20(28)25-18(21(29)35(31,32)33)12-15-6-8-24-19(15)27/h3-5,11,13,15,17-18,21,29H,6-10,12H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t15-,17-,18-,21-/m0/s1
Synonyms:	bound form
Definition date:	2017-07-28
Last modified:	2024-09-27
Release date:	2018-04-04
Identifier:	(1S,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

2CA

2CA
Name:	BENZOFURAN-2-CARBOXYLIC ACID {(S)-3-METHYL-1-[3-OXO-1-(PYRIDIN-2-YLSULFONYL)AZEPAN-4-YLCARBAMOYL]BUTYL}AMIDE
Formula:	C26 H30 N4 O6 S
SMILES:	O=S(=O)(c1ncccc1)N4CC(=O)C(NC(=O)C(NC(=O)c3oc2ccccc2c3)CC(C)C)CCC4
InChi:	InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
Definition date:	2003-01-09
Last modified:	2024-09-27
Identifier:	N-[(1S)-3-methyl-1-{[(4S)-3-oxo-1-(pyridin-2-ylsulfonyl)azepan-4-yl]carbamoyl}butyl]-1-benzofuran-2-carboxamide

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