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AW9

AW9
Name:	(2Z)-4-methoxy-4-oxobut-2-enoic acid
Formula:	C5 H6 O4
SMILES:	O=C(O)C=C/C(OC)=O
InChi:	InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)
Definition date:	2018-11-27
Last modified:	2024-09-27
Release date:	2019-08-28
Identifier:	(2Z)-4-methoxy-4-oxobut-2-enoic acid

WGB

WGB
Name:	(2~{S})-2-(methylamino)-3-[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propanoic acid
Formula:	C10 H13 N2 O4
SMILES:	CN[CH](Cc1ccc(cc1)[N-](O)=O)C(O)=O
InChi:	InChI=1S/C10H13N2O4/c1-11-9(10(13)14)6-7-2-4-8(5-3-7)12(15)16/h2-5,9,11H,6H2,1H3,(H,13,14)(H,15,16)/q-1/t9-/m0/s1
Definition date:	2023-10-03
Last modified:	2024-09-27
Release date:	2024-03-27
Identifier:	(2~{S})-2-(methylamino)-3-[4-[oxidanyl(oxidanylidene)azanuidyl]phenyl]propanoic acid

IIW

IIW
Name:	6-bromanyl-~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
Formula:	C24 H26 Br N7 O4
SMILES:	COCCNc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(Br)c(C=O)nc24)ncc1C#N
InChi:	InChI=1S/C24H26BrN7O4/c1-35-7-2-27-19-11-22(28-13-16(19)12-26)30-24(34)17-14-32(4-3-31-5-8-36-9-6-31)21-10-18(25)20(15-33)29-23(17)21/h10-11,13-15H,2-9H2,1H3,(H2,27,28,30,34)
Definition date:	2022-07-01
Last modified:	2024-09-27
Release date:	2022-11-16
Identifier:	6-bromanyl-~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide

VZT

VZT
Name:	bis(4-fluorophenyl)methyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
Formula:	C29 H33 F2 N3 O5
SMILES:	O=C1NCCC1CC(CO)NC(=O)C1C2C(CN1C(=O)OC(c1ccc(F)cc1)c1ccc(F)cc1)C2(C)C
InChi:	InChI=1S/C29H33F2N3O5/c1-29(2)22-14-34(24(23(22)29)27(37)33-21(15-35)13-18-11-12-32-26(18)36)28(38)39-25(16-3-7-19(30)8-4-16)17-5-9-20(31)10-6-17/h3-10,18,21-25,35H,11-15H2,1-2H3,(H,32,36)(H,33,37)/t18-,21+,22-,23-,24-/m0/s1
Definition date:	2023-09-21
Last modified:	2024-09-27
Release date:	2024-09-25
Identifier:	bis(4-fluorophenyl)methyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

I3B

I3B
Name:	5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid
Formula:	C13 H21 N2 O7 P
SMILES:	Oc1c(CNCCCCC(=O)O)c(cnc1C)COP(=O)(O)O
InChi:	InChI=1S/C13H21N2O7P/c1-9-13(18)11(7-14-5-3-2-4-12(16)17)10(6-15-9)8-22-23(19,20)21/h6,14,18H,2-5,7-8H2,1H3,(H,16,17)(H2,19,20,21)
Definition date:	2022-01-07
Last modified:	2024-09-27
Release date:	2022-05-04
Identifier:	5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid

WGE

WGE
Name:	benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.4]nonane-2-carboxylate
Formula:	C24 H33 N3 O5
SMILES:	O=C1NCCC1CC(CO)NC(=O)C1CC2(CCCC2)CN1C(=O)OCc1ccccc1
InChi:	InChI=1S/C24H33N3O5/c28-14-19(12-18-8-11-25-21(18)29)26-22(30)20-13-24(9-4-5-10-24)16-27(20)23(31)32-15-17-6-2-1-3-7-17/h1-3,6-7,18-20,28H,4-5,8-16H2,(H,25,29)(H,26,30)/t18-,19-,20-/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[4.4]nonane-2-carboxylate

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

UCI

UCI
Name:	(3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form)
Formula:	C21 H23 F3 N2 O4 S
SMILES:	O=S(=O)(CC)N1CC(CC(C1)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1
InChi:	InChI=1S/C21H23F3N2O4S/c1-2-31(28,29)26-13-16(15-6-4-3-5-7-15)12-17(14-26)20(27)25-18-8-10-19(11-9-18)30-21(22,23)24/h3-11,16-17H,2,12-14H2,1H3,(H,25,27)/t16-,17-/m1/s1
Definition date:	2022-08-16
Last modified:	2024-09-27
Release date:	2023-05-10
Identifier:	(3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide

I3D

I3D
Name:	5,6-difluoro-tryptophan
Formula:	C11 H10 F2 N2 O2
SMILES:	N[CH](Cc1c[nH]c2cc(F)c(F)cc12)C(O)=O
InChi:	InChI=1S/C11H10F2N2O2/c12-7-2-6-5(1-9(14)11(16)17)4-15-10(6)3-8(7)13/h2-4,9,15H,1,14H2,(H,16,17)/t9-/m0/s1
Synonyms:	(2S)-2-azanyl-3-[5,6-bis(fluoranyl)-1H-indol-3-yl]propanoic acid
Definition date:	2022-02-10
Last modified:	2024-09-27
Release date:	2022-11-23
Identifier:	(2~{S})-2-azanyl-3-[5,6-bis(fluoranyl)-1~{H}-indol-3-yl]propanoic acid

JRM

JRM
Name:	methyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate
Formula:	C15 H16 N2 O3 S
SMILES:	n1c(N(CC(=O)OC)C(CC)=O)scc1c2ccccc2
InChi:	InChI=1S/C15H16N2O3S/c1-3-13(18)17(9-14(19)20-2)15-16-12(10-21-15)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
Definition date:	2018-09-18
Last modified:	2024-09-27
Release date:	2019-02-20
Identifier:	methyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate

UCJ

UCJ
Name:	propan-2-yl hydrogen (S)-methylphosphonate
Formula:	C4 H11 O3 P
SMILES:	O=P(OC(C)C)(O)C
InChi:	InChI=1S/C4H11O3P/c1-4(2)7-8(3,5)6/h4H,1-3H3,(H,5,6)
Definition date:	2020-05-07
Last modified:	2024-09-27
Release date:	2021-02-17
Identifier:	propan-2-yl hydrogen (S)-methylphosphonate

A3U

A3U
Name:	4-acetamido-L-phenylalanine
Formula:	C11 H14 N2 O3
SMILES:	O=C(C)Nc1ccc(cc1)CC(N)C(=O)O
InChi:	InChI=1S/C11H14N2O3/c1-7(14)13-9-4-2-8(3-5-9)6-10(12)11(15)16/h2-5,10H,6,12H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
Definition date:	2021-11-04
Last modified:	2024-09-27
Release date:	2022-06-01
Identifier:	4-acetamido-L-phenylalanine

KZV

KZV
Name:	{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}ace tic acid
Formula:	C14 H14 F N3 O4 S
SMILES:	NC(CS)C=1N(CC(=O)O)C(=O)C(N=1)=[C@H]c2cc(F)c(cc2)O
InChi:	InChI=1S/C14H14FN3O4S/c15-8-3-7(1-2-11(8)19)4-10-14(22)18(5-12(20)21)13(17-10)9(16)6-23/h1-4,9,19,23H,5-6,16H2,(H,20,21)/t9-/m0/s1
Synonyms:	CHROMOPHORE (CYS-TYR-GLY)-3F
Definition date:	2019-01-28
Last modified:	2024-09-27
Release date:	2019-06-12
Identifier:	{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

LDO

LDO
Name:	6-HYDROXY-L-NORLEUCINE
Formula:	C6 H13 N O3
SMILES:	O=C(O)C(N)CCCCO
InChi:	InChI=1S/C6H13NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1
Definition date:	2001-09-11
Last modified:	2024-09-27
Identifier:	6-hydroxy-L-norleucine

I3E

I3E
Name:	1-(4-ethylphenyl)propan-1-one
Formula:	C11 H14 O
SMILES:	O=C(c1ccc(cc1)CC)CC
InChi:	InChI=1S/C11H14O/c1-3-9-5-7-10(8-6-9)11(12)4-2/h5-8H,3-4H2,1-2H3
Synonyms:	1-(4-ethylphenyl)prop-2-en-1-one, bound form
Definition date:	2011-07-26
Last modified:	2024-09-27
Identifier:	1-(4-ethylphenyl)propan-1-one

XRE

XRE
Name:	5-hydroxyproline
Formula:	C5 H9 N O3
SMILES:	O[CH]1CC[CH](N1)C(O)=O
InChi:	InChI=1S/C5H9NO3/c7-4-2-1-3(6-4)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1
Synonyms:	(2~{S},5~{S})-5-oxidanylpyrrolidine-2-carboxylic acid
Definition date:	2023-11-08
Last modified:	2024-09-27
Release date:	2024-09-25
Identifier:	(2~{S},5~{S})-5-oxidanylpyrrolidine-2-carboxylic acid

KZY

KZY
Name:	{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methylphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C15 H17 N3 O4 S
SMILES:	NC(CS)C1=N/C(C(N1CC(=O)O)=O)=Cc2cc(c(cc2)O)C
InChi:	InChI=1S/C15H17N3O4S/c1-8-4-9(2-3-12(8)19)5-11-15(22)18(6-13(20)21)14(17-11)10(16)7-23/h2-5,10,19,23H,6-7,16H2,1H3,(H,20,21)/b11-5-/t10-/m0/s1
Synonyms:	CHROMOPHORE (CYS-TYR-GLY)3-CH3
Definition date:	2019-01-28
Last modified:	2024-09-27
Release date:	2019-06-12
Identifier:	{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methylphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

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

ZRT

ZRT
Name:	N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide
Formula:	C30 H36 N8 O3
SMILES:	CN(C)Cc1cn(nc1c1ccccc1)c1nc(ncc1)Nc1cc(NC(=O)CC)c(cc1OC)N1CCOCC1
InChi:	InChI=1S/C30H36N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h6-12,17-18,20H,5,13-16,19H2,1-4H3,(H,32,39)(H,31,33,34)
Synonyms:	lazertinib, bound form
Definition date:	2022-04-18
Last modified:	2024-09-27
Release date:	2022-11-23
Identifier:	N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide

V5F

V5F
Name:	(2R)-2-(2-azanylphenoxy)propanoic acid
Formula:	C9 H11 N O3
SMILES:	C[CH](Oc1ccccc1N)C(O)=O
InChi:	InChI=1S/C9H11NO3/c1-6(9(11)12)13-8-5-3-2-4-7(8)10/h2-6H,10H2,1H3,(H,11,12)/t6-/m1/s1
Definition date:	2023-02-21
Last modified:	2024-09-27
Release date:	2023-07-19
Identifier:	(2~{R})-2-(2-azanylphenoxy)propanoic acid

YOA

YOA
Name:	5'-{[(2R,3S)-3-amino-2-({2-[(N-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-4-sulfanylbutane-1-sulfonyl]amino}-5'-deoxyadenosine
Formula:	C25 H44 N9 O12 P S3
SMILES:	O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(N)CS
InChi:	InChI=1S/C25H44N9O12PS3/c1-25(2,10-45-47(40,41)42)20(38)23(39)29-4-3-16(35)28-5-6-49-15(13(26)8-48)9-50(43,44)33-7-14-18(36)19(37)24(46-14)34-12-32-17-21(27)30-11-31-22(17)34/h11-15,18-20,24,33,36-38,48H,3-10,26H2,1-2H3,(H,28,35)(H,29,39)(H2,27,30,31)(H2,40,41,42)/t13-,14+,15-,18+,19+,20-,24+/m0/s1
Definition date:	2021-03-16
Last modified:	2024-09-27
Release date:	2022-02-02
Identifier:	5'-{[(2R,3S)-3-amino-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-4-sulfanylbutane-1-sulfonyl]amino}-5'-deoxyadenosine

A3Z

A3Z
Name:	~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (~{E})-but-2-enethioate
Formula:	C15 H27 N2 O8 P S
SMILES:	CC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:	InChI=1S/C15H27N2O8PS/c1-4-5-12(19)27-9-8-16-11(18)6-7-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h4-5,13,20H,6-10H2,1-3H3,(H,16,18)(H,17,21)(H2,22,23,24)/b5-4+/t13-/m0/s1
Definition date:	2023-07-17
Last modified:	2024-09-27
Release date:	2023-11-22
Identifier:	~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (~{E})-but-2-enethioate

TXY

TXY
Name:	3-[(5S)-4,5-dihydroxycyclohexa-1,3-dien-1-yl]-L-alanine
Formula:	C9 H13 N O4
SMILES:	O=C(O)C(N)CC1=CC=C(O)C(O)C1
InChi:	InChI=1S/C9H13NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,6,8,11-12H,3-4,10H2,(H,13,14)/t6-,8-/m0/s1
Definition date:	2013-05-27
Last modified:	2024-09-27
Release date:	2014-06-25
Identifier:	3-[(5S)-4,5-dihydroxycyclohexa-1,3-dien-1-yl]-L-alanine

YOF

YOF
Name:	3-FLUOROTYROSINE
Formula:	C9 H10 F N O3
SMILES:	Fc1cc(ccc1O)CC(C(=O)O)N
InChi:	InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	3-fluoro-L-tyrosine

KKR

KKR
Name:	1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4- dione
Formula:	C30 H35 N7 O3 S
SMILES:	O=C(C=C(/C)C)CCC(=O)N1CCN(CC1)Cc3sc2c(nc(nc2c3)c5cccc4nncc45)N6CCOCC6
InChi:	InChI=1S/C30H35N7O3S/c1-20(2)16-21(38)6-7-27(39)36-10-8-35(9-11-36)19-22-17-26-28(41-22)30(37-12-14-40-15-13-37)33-29(32-26)23-4-3-5-25-24(23)18-31-34-25/h3-5,16-18H,6-15,19H2,1-2H3,(H,31,34)
Synonyms:	1-[4-[[2-(1H-indazol-4-yl)-4-morpholinthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methyl-hept-5-ene-1,4-dione
Definition date:	2013-01-09
Last modified:	2024-09-27
Release date:	2013-02-08
Identifier:	1-(4-{[2-(1H-indazol-4-yl)-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-6-methylhept-5-ene-1,4-dione

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