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ZYK

ZYK
Name:	(4R)-4-({[(3,4-dimethoxyphenyl)carbonyl]amino}oxy)-L-proline
Formula:	C14 H18 N2 O6
SMILES:	O=C(NOC1CC(C(=O)O)NC1)c2ccc(OC)c(OC)c2
InChi:	InChI=1S/C14H18N2O6/c1-20-11-4-3-8(5-12(11)21-2)13(17)16-22-9-6-10(14(18)19)15-7-9/h3-5,9-10,15H,6-7H2,1-2H3,(H,16,17)(H,18,19)/t9-,10+/m1/s1
Synonyms:	3,4-dimethoxybenzamidoxy proline
Definition date:	2010-10-22
Last modified:	2024-09-27
Identifier:	(4R)-4-{[(3,4-dimethoxybenzoyl)amino]oxy}-L-proline

XYG

XYG
Name:	[(4Z)-2-[(1Z)-ETHANIMIDOYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
Formula:	C14 H13 N3 O4
SMILES:	O=C1C(N=C(C(=[N@H])C)N1CC(=O)O)=Cc2ccc(O)cc2
InChi:	InChI=1S/C14H13N3O4/c1-8(15)13-16-11(14(21)17(13)7-12(19)20)6-9-2-4-10(18)5-3-9/h2-6,15,18H,7H2,1H3,(H,19,20)/b11-6-,15-8+
Synonyms:	CHROMOPHORE (DECARBOXYLATED ASP-TYR-GLY)
Definition date:	2006-11-16
Last modified:	2024-09-27
Identifier:	{(4Z)-2-[(1E)-ethanimidoyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

IO8

IO8
Name:	2-[2-(aminomethyl)-4-(1H-indol-3-ylmethyl)-5-oxidanylidene-4H-imidazol-1-yl]ethanoic acid
Formula:	C15 H14 N4 O3
SMILES:	NCC1=NC(=Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O
InChi:	InChI=1S/C15H14N4O3/c16-6-13-18-12(15(22)19(13)8-14(20)21)5-9-7-17-11-4-2-1-3-10(9)11/h1-5,7,17H,6,8,16H2,(H,20,21)/b12-5-
Synonyms:	CHROMOPHORE (GLY-TRP-GLY)
Definition date:	2022-04-01
Last modified:	2024-09-27
Release date:	2022-05-04
Identifier:	2-[(4~{Z})-2-(aminomethyl)-4-(1~{H}-indol-3-ylmethylidene)-5-oxidanylidene-imidazol-1-yl]ethanoic acid

KBE

KBE
Name:	beta-lysine
Formula:	C6 H14 N2 O2
SMILES:	NCCC[CH](N)CC(O)=O
InChi:	InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
Synonyms:	(3S)-3,6-diaminohexanoic acid
Definition date:	2010-02-05
Last modified:	2024-09-27
Identifier:	(3S)-3,6-bis(azanyl)hexanoic acid

UHV

UHV
Name:	N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
Formula:	C25 H30 N4 O4
SMILES:	N(c1c(cc(cc1)OC)C)C(=O)C(c2cccnc2)N(c3noc(c3)C(C)(C)C)C(=O)CC
InChi:	InChI=1S/C25H30N4O4/c1-7-22(30)29(21-14-20(33-28-21)25(3,4)5)23(17-9-8-12-26-15-17)24(31)27-19-11-10-18(32-6)13-16(19)2/h8-15,23H,7H2,1-6H3,(H,27,31)/t23-/m1/s1
Definition date:	2020-05-18
Last modified:	2024-09-27
Release date:	2020-05-27
Identifier:	N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

J3K

J3K
Name:	(2~{R})-1-azanylpropan-2-ol
Formula:	C3 H9 N O
SMILES:	C[CH](O)CN
InChi:	InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1
Definition date:	2019-01-17
Last modified:	2024-09-27
Release date:	2020-04-15
Identifier:	(2~{R})-1-azanylpropan-2-ol

KQN

KQN
Name:	6-azido-N-[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]propan-2-yl]hexanamide
Formula:	C13 H23 N5 O4
SMILES:	C[CH](O)[CH](NC(=O)[CH](C)NC(=O)CCCCCN=[N+]=[N-])C=O
InChi:	InChI=1S/C13H23N5O4/c1-9(13(22)17-11(8-19)10(2)20)16-12(21)6-4-3-5-7-15-18-14/h8-11,20H,3-7H2,1-2H3,(H,16,21)(H,17,22)/t9-,10+,11+/m0/s1
Synonyms:	Beta-lactone antibacterial agent (open form)
Definition date:	2022-06-02
Last modified:	2024-09-27
Release date:	2022-11-02
Identifier:	6-azido-~{N}-[(2~{S})-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]propan-2-yl]hexanamide

WMH

WMH
Name:	1-methyl-1H-1,2,3-triazole
Formula:	C3 H5 N3
SMILES:	n1(nncc1)C
InChi:	InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3
Definition date:	2019-08-23
Last modified:	2024-09-27
Release date:	2020-04-15
Identifier:	1-methyl-1H-1,2,3-triazole

VAY

VAY
Name:	{(1R,2R,3S,4R)-4-[(5-{4-[(1S)-1-(6-bromopyridin-2-yl)-1-hydroxyethyl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl}methyl sulfamate
Formula:	C22 H24 Br N5 O7 S2
SMILES:	C1C(COS(=O)(N)=O)C(C(C1Nc2c(cncn2)C(c4cc(C(C)(c3cccc(n3)Br)O)cs4)=O)O)O
InChi:	InChI=1S/C22H24BrN5O7S2/c1-22(32,16-3-2-4-17(23)28-16)12-6-15(36-9-12)19(30)13-7-25-10-26-21(13)27-14-5-11(18(29)20(14)31)8-35-37(24,33)34/h2-4,6-7,9-11,14,18,20,29,31-32H,5,8H2,1H3,(H2,24,33,34)(H,25,26,27)/t11-,14-,18-,20+,22+/m1/s1
Definition date:	2020-07-22
Last modified:	2024-09-27
Release date:	2021-03-10
Identifier:	{(1R,2R,3S,4R)-4-[(5-{4-[(1S)-1-(6-bromopyridin-2-yl)-1-hydroxyethyl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl}methyl sulfamate

UHW

UHW
Name:	4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde
Formula:	C12 H16 N2 O3 S
SMILES:	CN1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2
InChi:	InChI=1S/C12H16N2O3S/c1-13-6-8-14(9-7-13)18(16,17)12-4-2-11(10-15)3-5-12/h2-5,10H,6-9H2,1H3
Definition date:	2021-02-23
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde

YUN

YUN
Name:	N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide
Formula:	C17 H15 Br N4 O
SMILES:	Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)CC
InChi:	InChI=1S/C17H15BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h3-10H,2H2,1H3,(H,21,23)(H,19,20,22)
Definition date:	2013-08-02
Last modified:	2024-09-27
Release date:	2013-09-11
Identifier:	N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide

XHB

XHB
Name:	2,4,6-trifluorobenzaldehyde
Formula:	C7 H3 F3 O
SMILES:	O=Cc1c(F)cc(F)cc1F
InChi:	InChI=1S/C7H3F3O/c8-4-1-6(9)5(3-11)7(10)2-4/h1-3H
Definition date:	2022-11-17
Last modified:	2024-09-27
Release date:	2023-11-15
Identifier:	2,4,6-trifluorobenzaldehyde

KBH

KBH
Name:	4-(4-fluorophenyl)-3-fluorosulfonyl-benzoic acid
Formula:	C13 H8 F2 O4 S
SMILES:	OC(=O)c1ccc(c2ccc(F)cc2)c(c1)[S](F)(=O)=O
InChi:	InChI=1S/C13H8F2O4S/c14-10-4-1-8(2-5-10)11-6-3-9(13(16)17)7-12(11)20(15,18)19/h1-7H,(H,16,17)
Definition date:	2019-05-09
Last modified:	2024-09-27
Release date:	2019-10-02
Identifier:	4-(4-fluorophenyl)-3-fluorosulfonyl-benzoic acid

UHY

UHY
Name:	N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]-N-[6-(propan-2-yl)pyridin-3-yl]propanamide
Formula:	C27 H32 N4 O2
SMILES:	N(c1c(cccc1C)CC)C(=O)C(N(c2cnc(C(C)C)cc2)C(CC)=O)c3cnccc3
InChi:	InChI=1S/C27H32N4O2/c1-6-20-11-8-10-19(5)25(20)30-27(33)26(21-12-9-15-28-16-21)31(24(32)7-2)22-13-14-23(18(3)4)29-17-22/h8-18,26H,6-7H2,1-5H3,(H,30,33)/t26-/m1/s1
Definition date:	2020-05-18
Last modified:	2024-09-27
Release date:	2020-05-27
Identifier:	N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]-N-[6-(propan-2-yl)pyridin-3-yl]propanamide

J3N

J3N
Name:	1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Formula:	C20 H22 N8 O
SMILES:	CCC(=O)N1CCC[CH](C1)n2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25
InChi:	InChI=1S/C20H22N8O/c1-2-15(29)27-7-3-4-14(10-27)28-20-16(18(21)24-11-25-20)17(26-28)13-8-12-5-6-22-19(12)23-9-13/h5-6,8-9,11,14H,2-4,7,10H2,1H3,(H,22,23)(H2,21,24,25)/t14-/m1/s1
Definition date:	2019-01-18
Last modified:	2024-09-27
Release date:	2019-05-22
Identifier:	1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

UHZ

UHZ
Name:	(5-methanoyl-2-nitro-phenyl) methanesulfonate
Formula:	C8 H7 N O6 S
SMILES:	C[S](=O)(=O)Oc1cc(C=O)ccc1[N+]([O-])=O
InChi:	InChI=1S/C8H7NO6S/c1-16(13,14)15-8-4-6(5-10)2-3-7(8)9(11)12/h2-5H,1H3
Definition date:	2021-02-23
Last modified:	2024-09-27
Release date:	2021-09-15
Identifier:	(5-methanoyl-2-nitro-phenyl) methanesulfonate

Q1N

Q1N
Name:	(2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide
Formula:	C20 H27 N7 O5 S
SMILES:	Cc1cc(CC(=O)N[CH](C[S](=O)(=O)N2CCN(CC2)c3ccccn3)C(=O)NCC=N)on1
InChi:	InChI=1S/C20H27N7O5S/c1-15-12-16(32-25-15)13-19(28)24-17(20(29)23-7-5-21)14-33(30,31)27-10-8-26(9-11-27)18-4-2-3-6-22-18/h2-6,12,17,21H,7-11,13-14H2,1H3,(H,23,29)(H,24,28)/b21-5-/t17-/m0/s1
Definition date:	2020-05-05
Last modified:	2024-09-27
Release date:	2021-05-12
Identifier:	(2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide

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

ZHW

ZHW
Name:	(1R)-1-amino-2,3-dihydro-1H-inden-4-yl sulfurofluoridate
Formula:	C9 H10 F N O3 S
SMILES:	FS(=O)(=O)Oc1cccc2c1CCC2N
InChi:	InChI=1S/C9H10FNO3S/c10-15(12,13)14-9-3-1-2-6-7(9)4-5-8(6)11/h1-3,8H,4-5,11H2/t8-/m1/s1
Definition date:	2023-03-10
Last modified:	2024-09-27
Release date:	2023-07-05
Identifier:	(1R)-1-amino-2,3-dihydro-1H-inden-4-yl sulfurofluoridate

IOD

IOD
Name:	IODIDE ION
Formula:	I
SMILES:	[I-]
InChi:	InChI=1S/HI/h1H/p-1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	iodide

A9C

A9C
Name:	N-{[3-({[(1S,2R)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide
Formula:	C34 H45 N5 O3
SMILES:	C1CN(C)CCN1Cc2ccc(cc2)C(=O)NCc3cc(ccc3)COC4CCCC4NC(=O)C(=CC(C)(C)C)C#N
InChi:	InChI=1S/C34H45N5O3/c1-34(2,3)20-29(21-35)33(41)37-30-9-6-10-31(30)42-24-27-8-5-7-26(19-27)22-36-32(40)28-13-11-25(12-14-28)23-39-17-15-38(4)16-18-39/h5,7-8,11-14,19-20,30-31H,6,9-10,15-18,22-24H2,1-4H3,(H,36,40)(H,37,41)/t30-,31+/m1/s1
Definition date:	2018-10-24
Last modified:	2024-09-27
Release date:	2019-10-16
Identifier:	N-{[3-({[(1S,2R)-2-{[(2E)-2-cyano-4,4-dimethylpent-2-enoyl]amino}cyclopentyl]oxy}methyl)phenyl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]benzamide

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

YFF

YFF
Name:	2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid
Formula:	C15 H19 F N4 O4
SMILES:	FCC(=[N@H])NCCCC(C(=O)N)NC(=O)c1ccccc1C(=O)O
InChi:	InChI=1S/C15H19FN4O4/c16-8-12(17)19-7-3-6-11(13(18)21)20-14(22)9-4-1-2-5-10(9)15(23)24/h1-2,4-5,11H,3,6-8H2,(H2,17,19)(H2,18,21)(H,20,22)(H,23,24)/t11-/m0/s1
Synonyms:	o-F-amidine
Definition date:	2011-08-16
Last modified:	2024-09-27
Identifier:	2-{[(2S)-1-amino-5-{[(1Z)-2-fluoroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid

W5N

W5N
Name:	[(1~{R},2~{S},3~{S},4~{R})-2-methoxy-4-methyl-3-[(2~{R},3~{S})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-oxidanyl-cyclohexyl] ~{N}-(4-azanylcyclohexyl)carbamate
Formula:	C23 H40 N2 O5
SMILES:	CO[CH]1[CH](CC[C](C)(O)[CH]1[C]2(C)O[CH]2CC=C(C)C)OC(=O)N[CH]3CC[CH](N)CC3
InChi:	InChI=1S/C23H40N2O5/c1-14(2)6-11-18-23(4,30-18)20-19(28-5)17(12-13-22(20,3)27)29-21(26)25-16-9-7-15(24)8-10-16/h6,15-20,27H,7-13,24H2,1-5H3,(H,25,26)/t15-,16-,17-,18+,19-,20+,22-,23+/m1/s1
Synonyms:	(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]oct-6-yl N-(trans-4-aminocyclohexyl)carbamate
Definition date:	2023-05-02
Last modified:	2024-09-27
Release date:	2024-04-10
Identifier:	[(1~{R},2~{S},3~{S},4~{R})-2-methoxy-4-methyl-3-[(2~{R},3~{S})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-4-oxidanyl-cyclohexyl] ~{N}-(4-azanylcyclohexyl)carbamate

XYP

XYP
Name:	beta-D-xylopyranose
Formula:	C5 H10 O5
SMILES:	OC1C(O)COC(O)C1O
InChi:	InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1
Synonyms:	beta-D-xylose
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	beta-D-xylopyranose

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