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MT2

MT2
Name:	[(3S)-3-amino-3-carboxypropyl](ethyl)methylsulfonium
Formula:	C7 H16 N O2 S
SMILES:	O=C(O)C(N)CC[S+](C)CC
InChi:	InChI=1S/C7H15NO2S/c1-3-11(2)5-4-6(8)7(9)10/h6H,3-5,8H2,1-2H3/p+1/t6-,11+/m0/s1
Synonyms:	S-ethyl-L-Methionine
Definition date:	2008-02-18
Last modified:	2024-09-27
Identifier:	[(3S)-3-amino-3-carboxypropyl](ethyl)methylsulfonium

P9R

P9R
Name:	[(1~{S},2~{S})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:	C25 H42 N3 O8 S
SMILES:	CC(C)C[CH](NC(=O)OC[CH]1C[CH]1CC2CCCCC2)C(=O)N[CH](C[CH]3CC=NC3=O)[CH](O)[S+](O)(O)=O
InChi:	InChI=1S/C25H40N3O8S/c1-15(2)10-20(28-25(32)36-14-19-12-18(19)11-16-6-4-3-5-7-16)23(30)27-21(24(31)37(33,34)35)13-17-8-9-26-22(17)29/h9,15-21,24,31H,3-8,10-14H2,1-2H3,(H2-2,27,28,30,32,33,34,35)/q-1/p+2/t17-,18-,19+,20-,21-,24+/m0/s1
Definition date:	2022-05-26
Last modified:	2024-09-27
Release date:	2022-06-22
Identifier:	[(1~{S},2~{S})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate

P9S

P9S
Name:	dihydroxypropylcysteine
Formula:	C6 H13 N O4 S
SMILES:	N[CH](CSC[CH](O)CO)C(O)=O
InChi:	InChI=1S/C6H13NO4S/c7-5(6(10)11)3-12-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)/t4-,5+/m1/s1
Definition date:	2016-07-26
Last modified:	2024-09-27
Release date:	2017-03-22
Identifier:	(2~{R})-2-azanyl-3-[(2~{R})-2,3-bis(oxidanyl)propyl]sulfanyl-propanoic acid

QVA

QVA
Name:	(2S,3R)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxybutanedioic acid
Formula:	C7 H11 N O7 S
SMILES:	NC(CSC(C(O)=O)C(O)C(O)=O)C(O)=O
InChi:	InChI=1S/C7H11NO7S/c8-2(5(10)11)1-16-4(7(14)15)3(9)6(12)13/h2-4,9H,1,8H2,(H,10,11)(H,12,13)(H,14,15)/t2-,3-,4-/m0/s1
Definition date:	2019-12-20
Last modified:	2024-09-27
Release date:	2020-12-30
Identifier:	(2S,3R)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxybutanedioic acid

Q2A

Q2A
Name:	3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
Formula:	C25 H24 F I N6 O4 S2
SMILES:	C(C2CN(Cc1cccc(S(=O)(F)=O)c1)CCC2)n4c3ncnc(c3nc4Sc5c(cc6c(c5)OCO6)I)N
InChi:	InChI=1S/C25H24FIN6O4S2/c26-39(34,35)17-5-1-3-15(7-17)10-32-6-2-4-16(11-32)12-33-24-22(23(28)29-13-30-24)31-25(33)38-21-9-20-19(8-18(21)27)36-14-37-20/h1,3,5,7-9,13,16H,2,4,6,10-12,14H2,(H2,28,29,30)/t16-/m0/s1
Definition date:	2019-09-10
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride

OTT

OTT
Name:	(2E,4E,6E)-octa-2,4,6-trienoic acid
Formula:	C8 H10 O2
SMILES:	O=C(O)C=CC=CC=CC
InChi:	InChI=1S/C8H10O2/c1-2-3-4-5-6-7-8(9)10/h2-7H,1H3,(H,9,10)/b3-2+,5-4+,7-6+
Synonyms:	2,4,6-OCTATRIENOIC ACID
Definition date:	2009-12-08
Last modified:	2024-09-27
Identifier:	(2E,4E,6E)-octa-2,4,6-trienoic acid

P9U

P9U
Name:	(2S)-2-[[(2S)-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propanoyl]amino]phenoxy]carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid
Formula:	C41 H44 Cl N3 O6
SMILES:	OC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC2CCCCC2)NC(=O)Oc3ccc(NC(=O)C(Cc4ccccc4)Cc5ccccc5)c(Cl)c3
InChi:	InChI=1S/C41H44ClN3O6/c42-34-27-33(21-22-35(34)43-38(46)32(23-28-13-5-1-6-14-28)24-29-15-7-2-8-16-29)51-41(50)45-36(25-30-17-9-3-10-18-30)39(47)44-37(40(48)49)26-31-19-11-4-12-20-31/h1-2,4-8,11-16,19-22,27,30,32,36-37H,3,9-10,17-18,23-26H2,(H,43,46)(H,44,47)(H,45,50)(H,48,49)/t36-,37-/m0/s1
Synonyms:	(2~{S})-2-[[(2~{S})-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propanoyl]amino]phenoxy]carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid
Definition date:	2022-10-04
Last modified:	2024-09-27
Release date:	2023-10-04
Identifier:	(2~{S})-2-[[(2~{S})-2-[[3-chloranyl-4-[[3-phenyl-2-(phenylmethyl)propanoyl]amino]phenoxy]carbonylamino]-3-cyclohexyl-propanoyl]amino]-3-phenyl-propanoic acid

UUR

UUR
Name:	2-phenylsulfanylethyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:	C22 H33 N3 O8 S2
SMILES:	CC(C)CC(NC(=O)OCCSc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C22H33N3O8S2/c1-14(2)12-17(25-22(29)33-10-11-34-16-6-4-3-5-7-16)20(27)24-18(21(28)35(30,31)32)13-15-8-9-23-19(15)26/h3-7,14-15,17-18,21,28H,8-13H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t15-,17-,18-,21-/m0/s1
Definition date:	2022-08-26
Last modified:	2024-09-27
Release date:	2022-09-07
Identifier:	(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid

RNG

RNG
Name:	(6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPIN-1-YL)-ACETALDEHYDE FRAGMENT
Formula:	C11 H16 N2 O4
SMILES:	O=C1N2N(C(=O)CCC1)C(CCC2)CC=O
InChi:	InChI=1S/C11H16N2O4/c14-9-4-1-5-10(15)13-8(7-11(16)17)3-2-6-12(9)13/h8H,1-7H2,(H,16,17)/t8-/m1/s1
Synonyms:	FUSED RING FRAGMENT OF INHIBITOR
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	[(1R)-6,10-dioxooctahydro-6H-pyridazino[1,2-a][1,2]diazepin-1-yl]acetaldehyde

QVE

QVE
Name:	8-azanyl-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid
Formula:	C12 H10 N2 O5
SMILES:	Nc1cccc2c(OCC(O)=O)cc(nc12)C(O)=O
InChi:	InChI=1S/C12H10N2O5/c13-7-3-1-2-6-9(19-5-10(15)16)4-8(12(17)18)14-11(6)7/h1-4H,5,13H2,(H,15,16)(H,17,18)
Definition date:	2016-05-24
Last modified:	2024-09-27
Release date:	2017-03-01
Identifier:	8-azanyl-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic 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

N7K

N7K
Name:	~{N}-[3-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
Formula:	C29 H25 N7 O
SMILES:	CCC(=O)Nc1cccc(c1)c2c[nH]c3ncnc(Nc4ccc5n(Cc6ccccc6)ncc5c4)c23
InChi:	InChI=1S/C29H25N7O/c1-2-26(37)34-22-10-6-9-20(13-22)24-16-30-28-27(24)29(32-18-31-28)35-23-11-12-25-21(14-23)15-33-36(25)17-19-7-4-3-5-8-19/h3-16,18H,2,17H2,1H3,(H,34,37)(H2,30,31,32,35)
Definition date:	2019-11-14
Last modified:	2024-09-27
Release date:	2020-09-30
Identifier:	~{N}-[3-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide

Q2E

Q2E
Name:	(2~{S})-2-azanyl-3-(2-methylsulfanyl-1~{H}-indol-3-yl)propanal
Formula:	C12 H14 N2 O2 S
SMILES:	CSc1[nH]c2ccccc2c1C[CH](N)C(O)=O
InChi:	InChI=1S/C12H14N2O2S/c1-17-11-8(6-9(13)12(15)16)7-4-2-3-5-10(7)14-11/h2-5,9,14H,6,13H2,1H3,(H,15,16)/t9-/m0/s1
Definition date:	2020-05-07
Last modified:	2024-09-27
Release date:	2021-05-19
Identifier:	(2~{S})-2-azanyl-3-(2-methylsulfanyl-1~{H}-indol-3-yl)propanoic acid

R99

R99
Name:	N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-D-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+/m1/s1
Synonyms:	WRR-99
Definition date:	2000-05-03
Last modified:	2024-09-27
Identifier:	(3S)-3-hydroxy-4-({(2R)-1-[(3-methylbutyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-4-oxobutanoic acid

OTY

OTY
Name:	2-hydroxy-L-tyrosine
Formula:	C9 H11 N O4
SMILES:	O=C(O)C(N)Cc1ccc(O)cc1O
InChi:	InChI=1S/C9H11NO4/c10-7(9(13)14)3-5-1-2-6(11)4-8(5)12/h1-2,4,7,11-12H,3,10H2,(H,13,14)/t7-/m0/s1
Definition date:	2006-11-21
Last modified:	2024-09-27
Identifier:	2-hydroxy-L-tyrosine

UUU

UUU
Name:	(1S,2S,3S,4S,5R,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Formula:	C7 H15 N O5
SMILES:	C1(C(C(C(C(C1CO)N)O)O)O)O
InChi:	InChI=1S/C7H15NO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h2-7,9-13H,1,8H2/t2-,3+,4-,5-,6-,7-/m0/s1
Definition date:	2016-04-13
Last modified:	2024-09-27
Release date:	2017-05-10
Identifier:	(1S,2S,3S,4S,5R,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

TPX

TPX
Name:	(2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
Formula:	C14 H19 N O5 S
SMILES:	O=S(=O)(c1ccc(cc1)C)NCC(C(=O)O)C(C=O)CC
InChi:	InChI=1S/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(2S,3S)-3-formyl-2-({[(4-methylphenyl)sulfonyl]amino}methyl)pentanoic acid

TPY

TPY
Name:	(2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
Formula:	C13 H16 N2 O7 S
SMILES:	O=S(=O)(NCC(C(=O)O)C(C=O)CC)c1ccc([N+]([O-])=O)cc1
InChi:	InChI=1S/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/t9-,12-/m1/s1
Definition date:	2000-06-09
Last modified:	2024-09-27
Identifier:	(2S,3S)-3-formyl-2-({[(4-nitrophenyl)sulfonyl]amino}methyl)pentanoic acid

1KA

1KA
Name:	(2-hydroxyethoxy)acetaldehyde
Formula:	C4 H8 O3
SMILES:	O=CCOCCO
InChi:	InChI=1S/C4H8O3/c5-1-3-7-4-2-6/h1,6H,2-4H2
Definition date:	2012-12-25
Last modified:	2024-09-27
Release date:	2013-02-15
Identifier:	(2-hydroxyethoxy)acetaldehyde

OTZ

OTZ
Name:	2-[2-(aminomethyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylic acid
Formula:	C8 H7 N3 O3 S
SMILES:	NCc1occ(n1)c2scc(n2)C(O)=O
InChi:	InChI=1S/C8H7N3O3S/c9-1-6-10-4(2-14-6)7-11-5(3-15-7)8(12)13/h2-3H,1,9H2,(H,12,13)
Definition date:	2018-06-04
Last modified:	2024-09-27
Release date:	2019-01-30
Identifier:	2-[2-(aminomethyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylic acid

OU0

OU0
Name:	2-cyclopropylcarbonyl-3-propan-2-yl-1,2-oxazol-5-one
Formula:	C10 H13 N O3
SMILES:	CC(C)C1=CC(=O)ON1C(=O)C2CC2
InChi:	InChI=1S/C10H13NO3/c1-6(2)8-5-9(12)14-11(8)10(13)7-3-4-7/h5-7H,3-4H2,1-2H3
Definition date:	2022-09-20
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-cyclopropylcarbonyl-3-propan-2-yl-1,2-oxazol-5-one

UUW

UUW
Name:	N-(4-(dibenzylamino)-4-oxobutyl)-2-(5-(dimethylamino)pentanamido)-4-methylpentanamide
Formula:	C31 H46 N4 O3
SMILES:	CC(C)C[CH](NC(=O)CCCCN(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2
InChi:	InChI=1S/C31H46N4O3/c1-25(2)22-28(33-29(36)18-11-12-21-34(3)4)31(38)32-20-13-19-30(37)35(23-26-14-7-5-8-15-26)24-27-16-9-6-10-17-27/h5-10,14-17,25,28H,11-13,18-24H2,1-4H3,(H,32,38)(H,33,36)/t28-/m0/s1
Synonyms:	(2~{S})-~{N}-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide
Definition date:	2021-03-21
Last modified:	2024-09-27
Release date:	2021-09-08
Identifier:	(2~{S})-~{N}-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide

1KC

1KC
Name:	(3S)-7-methylsulfanyl-3-oxidanyl-hept-4-enoic acid
Formula:	C8 H14 O3 S
SMILES:	CSCCC=C[CH](O)CC(O)=O
InChi:	InChI=1S/C8H14O3S/c1-12-5-3-2-4-7(9)6-8(10)11/h2,4,7,9H,3,5-6H2,1H3,(H,10,11)/b4-2-/t7-/m1/s1
Definition date:	2013-03-04
Last modified:	2024-09-27
Release date:	2014-03-05
Identifier:	(3S)-7-methylsulfanyl-3-oxidanyl-hept-4-enoic acid

Q2J

Q2J
Name:	3-{[(3-{6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}propyl)amino]methyl}benzene-1-sulfinic acid
Formula:	C22 H21 I N6 O4 S2
SMILES:	C(NCc1cc(ccc1)S(O)=O)CCn3c(nc2c(N)ncnc23)Sc5cc4OCOc4cc5I
InChi:	InChI=1S/C22H21IN6O4S2/c23-15-8-16-17(33-12-32-16)9-18(15)34-22-28-19-20(24)26-11-27-21(19)29(22)6-2-5-25-10-13-3-1-4-14(7-13)35(30)31/h1,3-4,7-9,11,25H,2,5-6,10,12H2,(H,30,31)(H2,24,26,27)
Definition date:	2019-09-10
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	3-{[(3-{6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}propyl)amino]methyl}benzene-1-sulfinic acid

N7P

N7P
Name:	1-ACETYL-L-PROLINE
Formula:	C7 H11 N O3
SMILES:	OC(=O)C1N(C(=O)C)CCC1
InChi:	InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1
Synonyms:	N-ACETYLPROLINE
Definition date:	2003-02-21
Last modified:	2024-09-27
Identifier:	1-acetyl-L-proline

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