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WGF

WGF
Name:	3-[(1-cyclopropyl-4,6-difluoro-1H-benzimidazol-5-yl)ethynyl]-1-[(3R,5R)-5-(methoxymethyl)-1-propanoylpyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide
Formula:	C26 H29 F2 N7 O3
SMILES:	CCC(=O)N1CC(CC1COC)n1nc(C#Cc2c(F)cc3n(cnc3c2F)C2CC2)c(c1NC)C(N)=O
InChi:	InChI=1S/C26H29F2N7O3/c1-4-21(36)33-11-15(9-16(33)12-38-3)35-26(30-2)22(25(29)37)19(32-35)8-7-17-18(27)10-20-24(23(17)28)31-13-34(20)14-5-6-14/h10,13-16,30H,4-6,9,11-12H2,1-3H3,(H2,29,37)/t15-,16+/m0/s1
Synonyms:	KIN-3248
Definition date:	2023-10-03
Last modified:	2024-09-27
Release date:	2024-02-07
Identifier:	3-[(1-cyclopropyl-4,6-difluoro-1H-benzimidazol-5-yl)ethynyl]-1-[(3R,5R)-5-(methoxymethyl)-1-propanoylpyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide

1VR

1VR
Name:	(3R)-3-amino-4-methylpentanoic acid
Formula:	C6 H13 N O2
SMILES:	O=C(O)CC(N)C(C)C
InChi:	InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1
Synonyms:	beta-3-homovaline
Definition date:	2013-06-21
Last modified:	2024-09-27
Release date:	2013-09-04
Identifier:	(3R)-3-amino-4-methylpentanoic acid

5SQ

5SQ
Name:	2-[2-[(1S)-1-azanyl-2-(1H-imidazol-4-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
Formula:	C17 H17 N5 O4
SMILES:	N[CH](Cc1c[nH]cn1)C2=NC(=Cc3ccc(O)cc3)C(=O)N2CC(O)=O
InChi:	InChI=1S/C17H17N5O4/c18-13(6-11-7-19-9-20-11)16-21-14(17(26)22(16)8-15(24)25)5-10-1-3-12(23)4-2-10/h1-5,7,9,13,23H,6,8,18H2,(H,19,20)(H,24,25)/b14-5-/t13-/m0/s1
Synonyms:	GREEN CHROMOPHORE (HIS-TYR-GLY)
Definition date:	2015-11-24
Last modified:	2024-09-27
Release date:	2016-08-03
Identifier:	2-[2-[(1~{S})-1-azanyl-2-(1~{H}-imidazol-4-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid

P5F

P5F
Name:	N-propargylglycine-modified flavin adenine dinucleotide
Formula:	C32 H40 N10 O17 P2
SMILES:	Cc1cc2c(cc1C)n(C=CC=NCC(O)=O)c3C(=O)NC(=O)Nc3n2C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
InChi:	InChI=1S/C32H40N10O17P2/c1-14-6-16-17(7-15(14)2)41(29-23(30(50)39-32(51)38-29)40(16)5-3-4-34-8-21(45)46)9-18(43)24(47)19(44)10-56-60(52,53)59-61(54,55)57-11-20-25(48)26(49)31(58-20)42-13-37-22-27(33)35-12-36-28(22)42/h3-7,12-13,18-20,24-26,31,43-44,47-49H,8-11H2,1-2H3,(H,45,46)(H,52,53)(H,54,55)(H2,33,35,36)(H2,38,39,50,51)/b5-3+,34-4?/t18-,19+,20+,24-,25+,26+,31+/m0/s1
Definition date:	2013-11-25
Last modified:	2024-09-27
Release date:	2014-02-19
Identifier:	2-[3-[10-[(2S,3S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1H-benzo[g]pteridin-5-yl]prop-2-enylideneamino]ethanoic acid

RZ4

RZ4
Name:	O-tert-butyl-L-serine
Formula:	C7 H15 N O3
SMILES:	O=C(O)C(N)COC(C)(C)C
InChi:	InChI=1S/C7H15NO3/c1-7(2,3)11-4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m0/s1
Definition date:	2011-09-23
Last modified:	2024-09-27
Identifier:	O-tert-butyl-L-serine

WGI

WGI
Name:	benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.5]decane-2-carboxylate
Formula:	C25 H35 N3 O5
SMILES:	O=C1NCCC1CC(CO)NC(=O)C1CC2(CCCCC2)CN1C(=O)OCc1ccccc1
InChi:	InChI=1S/C25H35N3O5/c29-15-20(13-19-9-12-26-22(19)30)27-23(31)21-14-25(10-5-2-6-11-25)17-28(21)24(32)33-16-18-7-3-1-4-8-18/h1,3-4,7-8,19-21,29H,2,5-6,9-17H2,(H,26,30)(H,27,31)/t19-,20-,21-/m0/s1
Definition date:	2023-05-12
Last modified:	2024-09-27
Release date:	2023-08-30
Identifier:	benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.5]decane-2-carboxylate

U1A

U1A
Name:	1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
Formula:	C13 H18 N2 O3 S
SMILES:	N1(CCN(CC1)S(c2ccc(cc2)C)(=O)=O)C(=O)C
InChi:	InChI=1S/C13H18N2O3S/c1-11-3-5-13(6-4-11)19(17,18)15-9-7-14(8-10-15)12(2)16/h3-6H,7-10H2,1-2H3
Definition date:	2020-04-08
Last modified:	2024-09-27
Release date:	2020-04-15
Identifier:	1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one

U1B

U1B
Name:	4-nitro-3-[(3S)-3-oxidanylpiperidin-1-yl]benzaldehyde
Formula:	C12 H14 N2 O4
SMILES:	O[CH]1CCCN(C1)c2cc(C=O)ccc2[N](=O)=O
InChi:	InChI=1S/C12H14N2O4/c15-8-9-3-4-11(14(17)18)12(6-9)13-5-1-2-10(16)7-13/h3-4,6,8,10,16H,1-2,5,7H2/t10-/m0/s1
Synonyms:	4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde
Definition date:	2021-01-17
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-nitro-3-[(3~{S})-3-oxidanylpiperidin-1-yl]benzaldehyde

WGO

WGO
Name:	N~2~-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide
Formula:	C24 H36 F N3 O9 S
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H36FN3O9S/c1-14(2)11-18(28-23(32)36-13-24(3,4)37-17-7-5-16(25)6-8-17)21(30)27-19(22(31)38(33,34)35)12-15-9-10-26-20(15)29/h5-8,14-15,18-19,22,31H,9-13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22+/m0/s1
Definition date:	2022-09-08
Last modified:	2024-09-27
Release date:	2022-09-14
Identifier:	(1R,2S)-2-[(N-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

QE8

QE8
Name:	(1~{R},2~{R},3~{R},4~{S},5~{R})-4-[[(1~{S},2~{S},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-2,3,4-tris(oxidanyl)cyclohexyl]oxymethyl]cyclohexane-1,2,3,5-tetrol
Formula:	C14 H26 O9
SMILES:	OC[CH]1C[CH](OC[CH]2[CH](O)C[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C14H26O9/c15-3-5-1-9(13(21)14(22)10(5)18)23-4-6-7(16)2-8(17)12(20)11(6)19/h5-22H,1-4H2/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14+/m1/s1
Definition date:	2020-06-10
Last modified:	2024-09-27
Release date:	2021-04-28
Identifier:	(1~{R},2~{R},3~{R},4~{S},5~{R})-4-[[(1~{S},2~{S},3~{S},4~{R},5~{R})-5-(hydroxymethyl)-2,3,4-tris(oxidanyl)cyclohexyl]oxymethyl]cyclohexane-1,2,3,5-tetrol

LVN

LVN
Name:	(3S)-4-oxo-L-valine
Formula:	C5 H9 N O3
SMILES:	C[CH](C=O)[CH](N)C(O)=O
InChi:	InChI=1S/C5H9NO3/c1-3(2-7)4(6)5(8)9/h2-4H,6H2,1H3,(H,8,9)/t3-,4+/m1/s1
Synonyms:	(2S,3S)-2-amino-3-methyl-4-oxo-butanoic acid
Definition date:	2009-11-29
Last modified:	2024-09-27
Identifier:	(2S,3S)-2-azanyl-3-methyl-4-oxo-butanoic acid

P5N

P5N
Name:	1-(4-methylphenyl)imidazole
Formula:	C10 H8 N2 O
SMILES:	O=Cc1ccc(cc1)n2ccnc2
InChi:	InChI=1S/C10H8N2O/c13-7-9-1-3-10(4-2-9)12-6-5-11-8-12/h1-8H
Definition date:	2020-04-15
Last modified:	2024-09-27
Release date:	2020-09-23
Identifier:	4-imidazol-1-ylbenzaldehyde

P5P

P5P
Name:	PURINE RIBOSIDE-5'-MONOPHOSPHATE
Formula:	C10 H13 N4 O7 P
SMILES:	O=P(O)(O)OCC3OC(n2cnc1cncnc12)C(O)C3O
InChi:	InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	9-(5-O-phosphono-beta-D-ribofuranosyl)-9H-purine

LGY

LGY
Name:	(E)-N~6~-(4-oxobutylidene)-L-lysine
Formula:	C10 H18 N2 O3
SMILES:	O=C(O)C(N)CCCC/N=C/CCC=O
InChi:	InChI=1S/C10H18N2O3/c11-9(10(14)15)5-1-2-6-12-7-3-4-8-13/h7-9H,1-6,11H2,(H,14,15)/b12-7+/t9-/m0/s1
Definition date:	2010-07-16
Last modified:	2024-09-27
Identifier:	(E)-N~6~-(4-oxobutylidene)-L-lysine

RL2

RL2
Name:	N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-L-HOMOPHENYLALANYL-AMINO-2-METHYLBUTANE
Formula:	C19 H28 N2 O5
SMILES:	O=C(O)CC(O)C(=O)NC(C(=O)NCCC(C)C)CCc1ccccc1
InChi:	InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16-/m0/s1
Synonyms:	WRR-112
Definition date:	2000-05-03
Last modified:	2024-09-27
Identifier:	(3S)-3-hydroxy-4-({(2S)-1-[(3-methylbutyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-4-oxobutanoic acid

P5Q

P5Q
Name:	1-(4-methylphenyl)-1,2,4-triazole
Formula:	C9 H9 N3
SMILES:	Cc1ccc(cc1)n2cncn2
InChi:	InChI=1S/C9H9N3/c1-8-2-4-9(5-3-8)12-7-10-6-11-12/h2-7H,1H3
Definition date:	2020-04-15
Last modified:	2024-09-27
Release date:	2020-09-23
Identifier:	1-(4-methylphenyl)-1,2,4-triazole

5T3

5T3
Name:	N~6~-ethyl-N~6~-propan-2-yl-L-lysine
Formula:	C11 H24 N2 O2
SMILES:	NC(CCCCN(C(C)C)CC)C(=O)O
InChi:	InChI=1S/C11H24N2O2/c1-4-13(9(2)3)8-6-5-7-10(12)11(14)15/h9-10H,4-8,12H2,1-3H3,(H,14,15)/t10-/m0/s1
Definition date:	2019-12-19
Last modified:	2024-09-27
Release date:	2020-01-15
Identifier:	N~6~-ethyl-N~6~-propan-2-yl-L-lysine

WGU

WGU
Name:	(1S,2S)-2-[(N-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C24 H36 F N3 O9 S
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H36FN3O9S/c1-14(2)11-18(28-23(32)36-13-24(3,4)37-17-7-5-16(25)6-8-17)21(30)27-19(22(31)38(33,34)35)12-15-9-10-26-20(15)29/h5-8,14-15,18-19,22,31H,9-13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22-/m0/s1
Definition date:	2022-09-08
Last modified:	2024-09-27
Release date:	2022-09-14
Identifier:	(1S,2S)-2-[(N-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

1W4

1W4
Name:	S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate
Formula:	C25 H24 F N O2 S
SMILES:	O=C(Sc1ccc(F)cc1)c3cc(C=Cc2cc(c(O)c(c2)C)C)cc(N(C)C)c3
InChi:	InChI=1S/C25H24FNO2S/c1-16-11-18(12-17(2)24(16)28)5-6-19-13-20(15-22(14-19)27(3)4)25(29)30-23-9-7-21(26)8-10-23/h5-15,28H,1-4H3/b6-5+
Definition date:	2013-06-27
Last modified:	2024-09-27
Release date:	2013-10-02
Identifier:	S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate

LH2

LH2
Name:	4-[[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide
Formula:	C16 H18 B N3 O2
SMILES:	NC(=N)c1ccc(NC[CH]2Cc3ccccc3B(O)O2)cc1
InChi:	InChI=1S/C16H18BN3O2/c18-16(19)11-5-7-13(8-6-11)20-10-14-9-12-3-1-2-4-15(12)17(21)22-14/h1-8,14,20-21H,9-10H2,(H3,18,19)/t14-/m0/s1
Definition date:	2019-08-15
Last modified:	2024-09-27
Release date:	2019-09-25
Identifier:	4-[[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide

LVS

LVS
Name:	4-IODO-3-NITROPHENYL ACETYL-LEUCINYL-LEUCINYL-LEUCINYL-VINYLSULFONE
Formula:	C28 H43 I N4 O8 S
SMILES:	O=[N+]([O-])c1cc(cc(I)c1O)CC(=O)NC(C(=O)NC(C(=O)NC(C=C/S(=O)(=O)C)CC(C)C)CC(C)C)CC(C)C
InChi:	InChI=1S/C28H43IN4O8S/c1-16(2)10-20(8-9-42(7,40)41)30-27(36)23(12-18(5)6)32-28(37)22(11-17(3)4)31-25(34)15-19-13-21(29)26(35)24(14-19)33(38)39/h8-9,13-14,16-18,20,22-23,35H,10-12,15H2,1-7H3,(H,30,36)(H,31,34)(H,32,37)/t20-,22+,23+/m1/s1
Definition date:	2002-03-04
Last modified:	2024-09-27
Identifier:	N-[(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]-L-leucyl-N-{(1S)-3-methyl-1-[(Z)-2-(methylsulfonyl)ethenyl]butyl}-L-leucinamide

V6W

V6W
Name:	NE-Acetyl-L-tryptophan
Formula:	C13 H14 N2 O4
SMILES:	N[CH](Cc1cn(CC(O)=O)c2ccccc12)C(O)=O
InChi:	InChI=1S/C13H14N2O4/c14-10(13(18)19)5-8-6-15(7-12(16)17)11-4-2-1-3-9(8)11/h1-4,6,10H,5,7,14H2,(H,16,17)(H,18,19)/t10-/m0/s1
Definition date:	2021-04-20
Last modified:	2024-09-27
Release date:	2023-08-16
Identifier:	(2~{S})-2-azanyl-3-[1-(2-hydroxy-2-oxoethyl)indol-3-yl]propanoic acid

P5U

P5U
Name:	O-[(4-cyanophenyl)sulfonyl]-L-serine
Formula:	C10 H10 N2 O5 S
SMILES:	NC(C(=O)O)COS(c1ccc(cc1)C#N)(=O)=O
InChi:	InChI=1S/C10H10N2O5S/c11-5-7-1-3-8(4-2-7)18(15,16)17-6-9(12)10(13)14/h1-4,9H,6,12H2,(H,13,14)/t9-/m0/s1
Definition date:	2018-06-28
Last modified:	2024-09-27
Release date:	2019-07-03
Identifier:	O-[(4-cyanophenyl)sulfonyl]-L-serine

LH5

LH5
Name:	4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
Formula:	C21 H20 B N3 O3
SMILES:	NC(=N)c1ccc(cc1OCc2cccnc2)[CH]3Cc4ccccc4B(O)O3
InChi:	InChI=1S/C21H20BN3O3/c23-21(24)17-8-7-16(11-20(17)27-13-14-4-3-9-25-12-14)19-10-15-5-1-2-6-18(15)22(26)28-19/h1-9,11-12,19,26H,10,13H2,(H3,23,24)/t19-/m0/s1
Definition date:	2019-08-15
Last modified:	2024-09-27
Release date:	2019-09-25
Identifier:	4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide

5T9

5T9
Name:	(2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
Formula:	C25 H29 Cl2 N5 O5 S
SMILES:	COc1ccc(c(Cl)c1)[S](O)(O)[CH]2C[CH](N(C2)C(=O)C3(CNC3)c4ccc(Cl)cn4)C(=O)NC5(CC5)C=N
InChi:	InChI=1S/C25H29Cl2N5O5S/c1-37-16-3-4-20(18(27)8-16)38(35,36)17-9-19(22(33)31-24(12-28)6-7-24)32(11-17)23(34)25(13-29-14-25)21-5-2-15(26)10-30-21/h2-5,8,10,12,17,19,28-29,35-36H,6-7,9,11,13-14H2,1H3,(H,31,33)/b28-12-/t17-,19+/m1/s1
Definition date:	2015-11-27
Last modified:	2024-09-27
Release date:	2016-02-24
Identifier:	(2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide

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