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AZR

AZR
Name:	2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid
Formula:	C13 H19 N5 O8 S2
SMILES:	O=S(=O)(O)NC(C)C(C=O)NC(=O)C(=NOC(C(=O)O)(C)C)/c1nc(sc1)N
InChi:	InChI=1S/C13H19N5O8S2/c1-6(18-28(23,24)25)7(4-19)15-10(20)9(8-5-27-12(14)16-8)17-26-13(2,3)11(21)22/h4-7,18H,1-3H3,(H2,14,16)(H,15,20)(H,21,22)(H,23,24,25)/b17-9-/t6-,7+/m0/s1
Synonyms:	AZTREONAM, open form
Definition date:	2000-09-12
Last modified:	2024-09-27
Identifier:	2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid

QHR

QHR
Name:	7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
Formula:	C37 H32 N4 O4
SMILES:	Cn1nc(COc2ccc3ccncc3c2)c(c1C)c4cccc5c(CCCOc6cccc7ccccc67)c([nH]c45)C(O)=O
InChi:	InChI=1S/C37H32N4O4/c1-23-34(32(40-41(23)2)22-45-27-16-15-24-17-18-38-21-26(24)20-27)31-12-6-11-29-30(36(37(42)43)39-35(29)31)13-7-19-44-33-14-5-9-25-8-3-4-10-28(25)33/h3-6,8-12,14-18,20-21,39H,7,13,19,22H2,1-2H3,(H,42,43)
Definition date:	2022-11-01
Last modified:	2024-09-27
Release date:	2023-02-22
Identifier:	7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid

AZS

AZS
Name:	O-DIAZOACETYL-L-SERINE
Formula:	C5 H7 N3 O4
SMILES:	O=C(OCC(N)C(=O)O)C=[N+]=[N-]
InChi:	InChI=1S/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3H,2,6H2,(H,10,11)/t3-/m0/s1
Synonyms:	ASASERINE
Definition date:	2007-09-20
Last modified:	2024-09-27
Identifier:	O-(diazoacetyl)-L-serine

B05

B05
Name:	N-[2-(benzyloxy)phenyl]-3-nitrobenzamide
Formula:	C20 H16 N2 O4
SMILES:	O=[N+]([O-])c3cc(C(=O)Nc1c(cccc1)OCc2ccccc2)ccc3
InChi:	InChI=1S/C20H16N2O4/c23-20(16-9-6-10-17(13-16)22(24)25)21-18-11-4-5-12-19(18)26-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,21,23)
Definition date:	2015-09-29
Last modified:	2024-09-27
Release date:	2016-09-21
Identifier:	N-[2-(benzyloxy)phenyl]-3-nitrobenzamide

B07

B07
Name:	2,6 DIMETHOXYBENZAMIDOBORONIC ACID
Formula:	C10 H14 B N O5
SMILES:	O=C(c1c(OC)cccc1OC)NCB(O)O
InChi:	InChI=1S/C10H14BNO5/c1-16-7-4-3-5-8(17-2)9(7)10(13)12-6-11(14)15/h3-5,14-15H,6H2,1-2H3,(H,12,13)
Definition date:	2011-07-27
Last modified:	2024-09-27
Identifier:	{[(2,6-dimethoxybenzoyl)amino]methyl}boronic acid

B0I

B0I
Name:	3,3'-dimethyl-1,1'-biphenyl
Formula:	C14 H14
SMILES:	Cc2cc(c1cc(C)ccc1)ccc2
InChi:	InChI=1S/C14H14/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-10H,1-2H3
Definition date:	2017-08-15
Last modified:	2024-09-27
Release date:	2018-02-21
Identifier:	3,3'-dimethyl-1,1'-biphenyl

QIL

QIL
Name:	N-formyl-L-isoleucine
Formula:	C7 H13 N O3
SMILES:	O=CNC(C(=O)O)C(CC)C
InChi:	InChI=1S/C7H13NO3/c1-3-5(2)6(7(10)11)8-4-9/h4-6H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-,6-/m0/s1
Definition date:	2011-05-25
Last modified:	2024-09-27
Identifier:	N-formyl-L-isoleucine

QIP

QIP
Name:	2-[(2~{S})-2-(3-methylsulfanylpropanimidoyl)-2-oxidanyl-4-oxidanylidene-imidazolidin-1-yl]-2-oxidanylidene-ethanamide
Formula:	C9 H14 N4 O4 S
SMILES:	CSCCC(=N)[C]1(O)NC(=O)CN1C(=O)C(N)=O
InChi:	InChI=1S/C9H14N4O4S/c1-18-3-2-5(10)9(17)12-6(14)4-13(9)8(16)7(11)15/h10,17H,2-4H2,1H3,(H2,11,15)(H,12,14)/b10-5-/t9-/m0/s1
Synonyms:	CHROMOPHORE (MET-TYR-GLY)
Definition date:	2022-11-01
Last modified:	2024-09-27
Release date:	2023-04-05
Identifier:	2-[(2~{S})-2-(3-methylsulfanylpropanimidoyl)-2-oxidanyl-4-oxidanylidene-imidazolidin-1-yl]-2-oxidanylidene-ethanamide

B0S

B0S
Name:	tridecylboronic acid
Formula:	C13 H29 B O2
SMILES:	OB(O)CCCCCCCCCCCCC
InChi:	InChI=1S/C13H29BO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h15-16H,2-13H2,1H3
Definition date:	2013-08-09
Last modified:	2024-09-27
Release date:	2013-08-28
Identifier:	tridecylboronic acid

QJE

QJE
Name:	3-[2-[2-[2-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-1-ol
Formula:	C15 H33 N O7
SMILES:	NCCOCCOCCOCCOCCOCCOCCCO
InChi:	InChI=1S/C15H33NO7/c16-2-5-19-7-9-21-11-13-23-15-14-22-12-10-20-8-6-18-4-1-3-17/h17H,1-16H2
Definition date:	2020-06-18
Last modified:	2024-09-27
Release date:	2020-12-02
Identifier:	3-[2-[2-[2-[2-[2-(2-azanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-1-ol

QJN

QJN
Name:	(1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol
Formula:	C20 H38 O10
SMILES:	CCCCCCCO[CH]1[CH](O)[CH](O)[CH](O[CH]1CO)O[CH]2[CH](O)[CH](O)C[CH](O)[CH]2CO
InChi:	InChI=1S/C20H38O10/c1-2-3-4-5-6-7-28-19-14(10-22)29-20(17(27)16(19)26)30-18-11(9-21)12(23)8-13(24)15(18)25/h11-27H,2-10H2,1H3/t11-,12+,13-,14+,15+,16+,17+,18+,19+,20+/m0/s1
Definition date:	2020-06-18
Last modified:	2024-09-27
Release date:	2021-02-10
Identifier:	(1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol

B1S

B1S
Name:	(1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C21 H31 N3 O8 S
SMILES:	C(c1ccccc1)OC(=O)NC(C(=O)NC(C(S(=O)(=O)O)O)CC2CCNC2=O)CC(C)C
InChi:	InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t15-,16-,17-,20+/m0/s1
Definition date:	2017-07-31
Last modified:	2024-09-27
Release date:	2018-04-04
Identifier:	(1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

B27

B27
Name:	(2R,3S) 3-amino-4-mercapto-2-butanol
Formula:	C4 H11 N O S
SMILES:	OC(C)C(N)CS
InChi:	InChI=1S/C4H11NOS/c1-3(6)4(5)2-7/h3-4,6-7H,2,5H2,1H3/t3-,4-/m1/s1
Synonyms:	(2R,3S)-3-amino-4-sulfanylbutan-2-ol
Definition date:	2009-05-20
Last modified:	2024-09-27
Identifier:	(2R,3S)-3-amino-4-sulfanylbutan-2-ol

B2A

B2A
Name:	ALANINE BORONIC ACID
Formula:	C2 H8 B N O2
SMILES:	OB(O)C(N)C
InChi:	InChI=1S/C2H8BNO2/c1-2(4)3(5)6/h2,5-6H,4H2,1H3/t2-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	[(1R)-1-aminoethyl]boronic acid

B2C

B2C
Name:	{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C15 H16 Br N3 O5
SMILES:	C(O)(C)C(C2=NC(=[C@H]c1cc(Br)c(cc1)O)C(N2CC(O)=O)=O)N
InChi:	InChI=1S/C15H16BrN3O5/c1-7(20)13(17)14-18-10(15(24)19(14)6-12(22)23)5-8-2-3-11(21)9(16)4-8/h2-5,7,13,20-21H,6,17H2,1H3,(H,22,23)/b10-5-/t7-,13+/m1/s1
Definition date:	2019-04-02
Last modified:	2024-09-27
Release date:	2020-04-08
Identifier:	{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

B2F

B2F
Name:	PHENYLALANINE BORONIC ACID
Formula:	C8 H12 B N O2
SMILES:	OB(O)C(N)Cc1ccccc1
InChi:	InChI=1S/C8H12BNO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,11-12H,6,10H2/t8-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	[(1R)-1-amino-2-phenylethyl]boronic acid

B2H

B2H
Name:	Chromophore (Thr, Trp, Gly)
Formula:	C17 H20 N4 O4
SMILES:	C[CH](O)[CH](N)c1nc(Cc2c[nH]c3ccccc23)c(O)n1CC(O)=O
InChi:	InChI=1S/C17H20N4O4/c1-9(22)15(18)16-20-13(17(25)21(16)8-14(23)24)6-10-7-19-12-5-3-2-4-11(10)12/h2-5,7,9,15,19,22,25H,6,8,18H2,1H3,(H,23,24)/t9-,15+/m1/s1
Definition date:	2017-09-06
Last modified:	2024-09-27
Release date:	2017-11-29
Identifier:	2-[2-[(1~{R},2~{R})-1-azanyl-2-oxidanyl-propyl]-4-(1~{H}-indol-3-ylmethyl)-5-oxidanyl-imidazol-1-yl]ethanoic acid

B2I

B2I
Name:	ISOLEUCINE BORONIC ACID
Formula:	C5 H14 B N O2
SMILES:	OB(O)C(N)C(C)CC
InChi:	InChI=1S/C5H14BNO2/c1-3-4(2)5(7)6(8)9/h4-5,8-9H,3,7H2,1-2H3/t4-,5+/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	[(1R,2R)-1-amino-2-methylbutyl]boronic acid

B2N

B2N
Name:	(2S)-4-amino-2-(aminomethyl)-4-oxobutanoic acid
Formula:	C5 H10 N2 O3
SMILES:	O=C(N)CC(CN)C(=O)O
InChi:	InChI=1S/C5H10N2O3/c6-2-3(5(9)10)1-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
Definition date:	2016-01-22
Last modified:	2024-09-27
Release date:	2016-02-24
Identifier:	(2S)-4-amino-2-(aminomethyl)-4-oxobutanoic acid

QKV

QKV
Name:	(6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]-1'-yl)methanol
Formula:	C13 H16 Br N O3
SMILES:	Brc2ccc1OC3(OCc1c2)CCN(CO)CC3
InChi:	InChI=1S/C13H16BrNO3/c14-11-1-2-12-10(7-11)8-17-13(18-12)3-5-15(9-16)6-4-13/h1-2,7,16H,3-6,8-9H2
Definition date:	2011-02-02
Last modified:	2024-09-27
Identifier:	(6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]-1'-yl)methanol

B2V

B2V
Name:	VALINE BORONIC ACID
Formula:	C4 H12 B N O2
SMILES:	OB(O)C(N)C(C)C
InChi:	InChI=1S/C4H12BNO2/c1-3(2)4(6)5(7)8/h3-4,7-8H,6H2,1-2H3/t4-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	[(1R)-1-amino-2-methylpropyl]boronic acid

QL0

QL0
Name:	3-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
Formula:	C11 H13 N O2 S
SMILES:	CN(CCS)C(=O)c1cccc(C=O)c1
InChi:	InChI=1S/C11H13NO2S/c1-12(5-6-15)11(14)10-4-2-3-9(7-10)8-13/h2-4,7-8,15H,5-6H2,1H3
Definition date:	2022-11-08
Last modified:	2024-09-27
Release date:	2023-03-29
Identifier:	3-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide

QL2

QL2
Name:	6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile
Formula:	C14 H10 F2 N6
SMILES:	Fc1cc(cc(F)c1)Nc3nc(nc2c3ncn2CC)C#N
InChi:	InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)
Definition date:	2009-06-26
Last modified:	2024-09-27
Identifier:	6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile

QL9

QL9
Name:	3-bromanyl-4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
Formula:	C11 H12 Br N O2 S
SMILES:	CN(CCS)C(=O)c1ccc(C=O)c(Br)c1
InChi:	InChI=1S/C11H12BrNO2S/c1-13(4-5-16)11(15)8-2-3-9(7-14)10(12)6-8/h2-3,6-7,16H,4-5H2,1H3
Definition date:	2022-11-08
Last modified:	2024-09-27
Release date:	2023-03-29
Identifier:	3-bromanyl-4-methanoyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide

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

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