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C99

C99
Name:	{(2R)-2-[(1S,2R)-1-AMINO-2-HYDROXYPROPYL]-2-HYDROXY-4,5-DIOXOIMIDAZOLIDIN-1-YL}ACETIC ACID
Formula:	C8 H13 N3 O6
SMILES:	O=C(O)CN1C(=O)C(=O)NC1(O)C(N)C(O)C
InChi:	InChI=1S/C8H13N3O6/c1-3(12)5(9)8(17)10-6(15)7(16)11(8)2-4(13)14/h3,5,12,17H,2,9H2,1H3,(H,10,15)(H,13,14)/t3-,5+,8-/m1/s1
Synonyms:	CHROMOPHORE (THR-PHE-GLY)
Definition date:	2007-03-23
Last modified:	2024-09-27
Identifier:	{(2R)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4,5-dioxoimidazolidin-1-yl}acetic acid

C9D

C9D
Name:	(2S,5R)-1-formyl-N'-[(3R)-pyrrolidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide
Formula:	C12 H21 N5 O7 S
SMILES:	O=S(ONC1CN(C=O)C(CC1)C(=O)NNC(C2CNCC2)=O)(O)=O
InChi:	InChI=1S/C12H21N5O7S/c18-7-17-6-9(16-24-25(21,22)23)1-2-10(17)12(20)15-14-11(19)8-3-4-13-5-8/h7-10,13,16H,1-6H2,(H,14,19)(H,15,20)(H,21,22,23)/t8-,9-,10+/m1/s1
Synonyms:	open form - WCK 5153
Definition date:	2017-09-20
Last modified:	2024-09-27
Release date:	2018-08-01
Identifier:	(2S,5R)-1-formyl-N'-[(3R)-pyrrolidine-3-carbonyl]-5-[(sulfooxy)amino]piperidine-2-carbohydrazide

C9N

C9N
Name:	2-[[(2~{S})-2-azanylpropyl]-methyl-amino]ethanol
Formula:	C6 H16 N2 O
SMILES:	C[CH](N)CN(C)CCO
InChi:	InChI=1S/C6H16N2O/c1-6(7)5-8(2)3-4-9/h6,9H,3-5,7H2,1-2H3/t6-/m0/s1
Definition date:	2017-11-23
Last modified:	2024-09-27
Release date:	2018-07-18
Identifier:	2-[[(2~{S})-2-azanylpropyl]-methyl-amino]ethanol

C9P

C9P
Name:	4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid
Formula:	C17 H14 B N O8 S3
SMILES:	O=S(=O)(c1csc(c1)S(=O)(=O)Nc2cc(B(O)O)ccc2C(=O)O)c3ccccc3
InChi:	InChI=1S/C17H14BNO8S3/c20-17(21)14-7-6-11(18(22)23)8-15(14)19-30(26,27)16-9-13(10-28-16)29(24,25)12-4-2-1-3-5-12/h1-10,19,22-23H,(H,20,21)
Synonyms:	3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-4-CARBOXY-PHENYLBORONIC ACID
Definition date:	2007-12-20
Last modified:	2024-09-27
Identifier:	4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid

4QB

4QB
Name:	3-{2-ETHYL-6-[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-HEXANOYLAMINO}-4-OXO-BUTYRIC ACID
Formula:	C27 H31 N5 O5
SMILES:	O=C(O)CC(C=O)NC(=O)C(CC)CCCCNC(=O)c1ccc(cc1)Nc2nc3ccccc3nc2
InChi:	InChI=1S/C27H31N5O5/c1-2-18(27(37)31-21(17-33)15-25(34)35)7-5-6-14-28-26(36)19-10-12-20(13-11-19)30-24-16-29-22-8-3-4-9-23(22)32-24/h3-4,8-13,16-18,21H,2,5-7,14-15H2,1H3,(H,28,36)(H,30,32)(H,31,37)(H,34,35)/t18-,21+/m1/s1
Definition date:	2004-01-09
Last modified:	2024-09-27
Identifier:	(3S)-3-{[(2R)-2-ethyl-6-({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid

4QK

4QK
Name:	6-[4-(2-aminoethyl)-1H-1,2,3-triazol-1-yl]-L-norleucine
Formula:	C10 H19 N5 O2
SMILES:	NC(CCCCn1cc(CCN)nn1)C(O)=O
InChi:	InChI=1S/C10H19N5O2/c11-5-4-8-7-15(14-13-8)6-2-1-3-9(12)10(16)17/h7,9H,1-6,11-12H2,(H,16,17)/t9-/m0/s1
Definition date:	2016-07-19
Last modified:	2024-09-27
Release date:	2016-09-21
Identifier:	6-[4-(2-aminoethyl)-1H-1,2,3-triazol-1-yl]-L-norleucine

4R8

4R8
Name:	(6E,10Z,13Z,16Z,19Z)-4-oxodocosa-6,10,13,16,19-pentaenoic acid
Formula:	C22 H32 O3
SMILES:	O=C(C/C=C/CCC=C/CC=C/CC=C/CC=C/CC)CCC(=O)O
InChi:	InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,16-17H,2,5,8,11,14-15,18-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,17-16+
Synonyms:	4-OXODOCOSAHEXAENOIC ACID
Definition date:	2008-06-02
Last modified:	2024-09-27
Identifier:	(6E,10Z,13Z,16Z,19Z)-4-oxodocosa-6,10,13,16,19-pentaenoic acid

4SO

4SO
Name:	4-sulfamoylbenzoic acid
Formula:	C7 H7 N O4 S
SMILES:	O=S(=O)(N)c1ccc(C(=O)O)cc1
InChi:	InChI=1S/C7H7NO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)(H2,8,11,12)
Definition date:	2011-03-22
Last modified:	2024-09-27
Identifier:	4-sulfamoylbenzoic acid

4V0

4V0
Name:	3-(3H-azepin-5-yl)-L-alanine
Formula:	C9 H12 N2 O2
SMILES:	NC(C(=O)O)CC1=CCC=NC=C1
InChi:	InChI=1S/C9H12N2O2/c10-8(9(12)13)6-7-2-1-4-11-5-3-7/h2-5,8H,1,6,10H2,(H,12,13)/t8-/m0/s1
Definition date:	2015-06-03
Last modified:	2024-09-27
Release date:	2016-07-13
Identifier:	3-(3H-azepin-5-yl)-L-alanine

4W8

4W8
Name:	(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C32 H35 N5 O5 S
SMILES:	COc1cccc2[NH]c(cc12)C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3ccccc3s1)C2(C)C
InChi:	InChI=1S/C32H35N5O5S/c1-32(2)18-15-37(31(41)22-14-17-19(34-22)8-6-9-23(17)42-3)26(25(18)32)29(40)35-21(13-16-11-12-33-28(16)39)27(38)30-36-20-7-4-5-10-24(20)43-30/h4-10,14,16,18,21,25-27,34,38H,11-13,15H2,1-3H3,(H,33,39)(H,35,40)/t16-,18-,21-,25-,26-,27-/m0/s1
Definition date:	2021-07-15
Last modified:	2024-09-27
Release date:	2021-11-10
Identifier:	(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

4WI

4WI
Name:	(1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C23 H34 F3 N5 O4
SMILES:	CC1(C)C2C(C(=O)NC(C=N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:	InChI=1S/C23H34F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h9,11-16,27H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/b27-9+/t11-,12-,13-,14-,15-,16+/m0/s1
Synonyms:	PF-07321332, bound form
Definition date:	2021-07-15
Last modified:	2024-09-27
Release date:	2021-11-10
Identifier:	(1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

4WQ

4WQ
Name:	(2S)-2-amino-7,7-dimethyloctanoic acid
Formula:	C10 H21 N O2
SMILES:	NC(C(=O)O)CCCCC(C)(C)C
InChi:	InChI=1S/C10H21NO2/c1-10(2,3)7-5-4-6-8(11)9(12)13/h8H,4-7,11H2,1-3H3,(H,12,13)/t8-/m0/s1
Definition date:	2015-06-12
Last modified:	2024-09-27
Release date:	2015-07-01
Identifier:	(2S)-2-amino-7,7-dimethyloctanoic acid

4XP

4XP
Name:	4,4'-propane-1,3-diylbis(1-methyl-1H-1,2,3-triazole)
Formula:	C9 H14 N6
SMILES:	C(Cc1nnn(C)c1)Cc2nnn(c2)C
InChi:	InChI=1S/C9H14N6/c1-14-6-8(10-12-14)4-3-5-9-7-15(2)13-11-9/h6-7H,3-5H2,1-2H3
Definition date:	2015-06-18
Last modified:	2024-09-27
Release date:	2016-06-29
Identifier:	4,4'-propane-1,3-diylbis(1-methyl-1H-1,2,3-triazole)

4XQ

4XQ
Name:	4,4'-pentane-1,5-diylbis(1-propyl-1H-1,2,3-triazole)
Formula:	C15 H26 N6
SMILES:	C(Cn1cc(nn1)CCCCCc2cn(CCC)nn2)C
InChi:	InChI=1S/C15H26N6/c1-3-10-20-12-14(16-18-20)8-6-5-7-9-15-13-21(11-4-2)19-17-15/h12-13H,3-11H2,1-2H3
Definition date:	2015-06-18
Last modified:	2024-09-27
Release date:	2016-06-29
Identifier:	4,4'-pentane-1,5-diylbis(1-propyl-1H-1,2,3-triazole)

4Y8

4Y8
Name:	1-hydroxypropan-2-one
Formula:	C3 H6 O2
SMILES:	O=C(C)CO
InChi:	InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3
Definition date:	2015-03-05
Last modified:	2024-09-27
Release date:	2015-07-01
Identifier:	1-hydroxypropan-2-one

4YG

4YG
Name:	(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(methanesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C28 H39 N5 O6 S2
SMILES:	CC(C)C(NS(C)(=O)=O)C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(O)c1nc3ccccc3s1)C2(C)C
InChi:	InChI=1S/C28H39N5O6S2/c1-14(2)21(32-41(5,38)39)27(37)33-13-16-20(28(16,3)4)22(33)25(36)30-18(12-15-10-11-29-24(15)35)23(34)26-31-17-8-6-7-9-19(17)40-26/h6-9,14-16,18,20-23,32,34H,10-13H2,1-5H3,(H,29,35)(H,30,36)/t15-,16-,18-,20-,21-,22-,23-/m0/s1
Definition date:	2021-07-15
Last modified:	2024-09-27
Release date:	2021-11-10
Identifier:	(1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(methanesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

4YU

4YU
Name:	methyl (2E)-4-{[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]amino}but-2-enoate
Formula:	C17 H20 N2 O4
SMILES:	O(C)c2ccc1n(c(c(C(NCC=[C@H]C(=O)OC)=O)c1c2)C)C
InChi:	InChI=1S/C17H20N2O4/c1-11-16(17(21)18-9-5-6-15(20)23-4)13-10-12(22-3)7-8-14(13)19(11)2/h5-8,10H,9H2,1-4H3,(H,18,21)
Definition date:	2015-06-26
Last modified:	2024-09-27
Release date:	2015-09-30
Identifier:	methyl (2E)-4-{[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]amino}but-2-enoate

50A

50A
Name:	2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribofuranose
Formula:	C5 H10 F O7 P
SMILES:	FC1C(O)C(OC1O)COP(=O)(O)O
InChi:	InChI=1S/C5H10FO7P/c6-3-4(7)2(13-5(3)8)1-12-14(9,10)11/h2-5,7-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5+/m1/s1
Synonyms:	Inhibitor CZ-50b arabinosyl-2-fluoro-2-deoxynicotinamide mononucleotide, bound form
Definition date:	2011-05-24
Last modified:	2024-09-27
Identifier:	2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribofuranose

51K

51K
Name:	2-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethyl)-1,3,4-oxadiazole
Formula:	C14 H9 F6 N5 O
SMILES:	FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2nn(cn2)CCc3nnco3
InChi:	InChI=1S/C14H9F6N5O/c15-13(16,17)9-3-8(4-10(5-9)14(18,19)20)12-21-6-25(24-12)2-1-11-23-22-7-26-11/h3-7H,1-2H2
Synonyms:	KPT-251
Definition date:	2012-08-23
Last modified:	2024-09-27
Release date:	2012-08-31
Identifier:	2-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethyl)-1,3,4-oxadiazole

51T

51T
Name:	2,3,6-trifluoro-L-tyrosine
Formula:	C9 H8 F3 N O3
SMILES:	NC(Cc1c(cc(c(c1F)F)O)F)C(=O)O
InChi:	InChI=1S/C9H8F3NO3/c10-4-2-6(14)8(12)7(11)3(4)1-5(13)9(15)16/h2,5,14H,1,13H2,(H,15,16)/t5-/m0/s1
Definition date:	2015-07-13
Last modified:	2024-09-27
Release date:	2016-06-22
Identifier:	2,3,6-trifluoro-L-tyrosine

523

523
Name:	2'-DEOXY-5-METHYLCYTIDINE 5'-(TETRAHYDROGEN TRIPHOSPHATE)
Formula:	C10 H19 N3 O13 P3
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC([N+]=1C(=O)NC(N)=C(C=1)C)CC2O
InChi:	InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,14H,2,4H2,1H3,(H6,11,12,15,16,17,18,19,20,21,22)/p+1/t6-,7+,8+/m0/s1
Synonyms:	5-METHYL-2'-DEOXY-CYTIDINE-5'-TRIPHOSPHATE
Definition date:	2007-01-22
Last modified:	2024-09-27
Identifier:	2'-deoxy-5-methylcytidine 5'-(tetrahydrogen triphosphate)

52T

52T
Name:	(4R,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
Formula:	C19 H26 N4 O4
SMILES:	C(n2c1c(C(OC(NC(C)C)=O)CCC1(O)C)nn2)c3ccc(cc3)OC
InChi:	InChI=1S/C19H26N4O4/c1-12(2)20-18(24)27-15-9-10-19(3,25)17-16(15)21-22-23(17)11-13-5-7-14(26-4)8-6-13/h5-8,12,15,25H,9-11H2,1-4H3,(H,20,24)/t15-,19-/m1/s1
Definition date:	2015-07-20
Last modified:	2024-09-27
Release date:	2016-01-13
Identifier:	(4R,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate

B39

B39
Name:	[(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate
Formula:	C21 H25 N5 O4 S
SMILES:	O=S(=O)(OCC5CC(n2c1ncnc(c1cc2)NC4c3ccccc3CC4)CC5O)N
InChi:	InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1
Definition date:	2009-04-17
Last modified:	2024-09-27
Identifier:	[(1S,2S,4R)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate

B3A

B3A
Name:	(3S)-3-AMINOBUTANOIC ACID
Formula:	C4 H9 N O2
SMILES:	O=C(O)CC(N)C
InChi:	InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
Definition date:	2007-02-28
Last modified:	2024-09-27
Identifier:	(3S)-3-aminobutanoic acid

B3D

B3D
Name:	3-AMINOPENTANEDIOIC ACID
Formula:	C5 H9 N O4
SMILES:	O=C(O)CC(N)CC(=O)O
InChi:	InChI=1S/C5H9NO4/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H,7,8)(H,9,10)
Synonyms:	BETA-HOMOASPARTATE
Definition date:	2007-02-28
Last modified:	2024-09-27
Identifier:	3-aminopentanedioic acid

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