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A30

A30
Name:	O-ethyl-L-tyrosine
Formula:	C11 H15 N O3
SMILES:	CCOc1ccc(cc1)CC(N)C(=O)O
InChi:	InChI=1S/C11H15NO3/c1-2-15-9-5-3-8(4-6-9)7-10(12)11(13)14/h3-6,10H,2,7,12H2,1H3,(H,13,14)/t10-/m0/s1
Definition date:	2021-11-04
Last modified:	2024-09-27
Release date:	2022-06-01
Identifier:	O-ethyl-L-tyrosine

YN1

YN1
Name:	(1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Formula:	C24 H43 N3 O8 S
SMILES:	CC(C)CC(NC(=O)OCC1CCC(CCC)CC1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H43N3O8S/c1-4-5-16-6-8-17(9-7-16)14-35-24(31)27-19(12-15(2)3)22(29)26-20(23(30)36(32,33)34)13-18-10-11-25-21(18)28/h15-20,23,30H,4-14H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t16-,17-,18-,19-,20-,23-/m0/s1
Definition date:	2021-03-12
Last modified:	2024-09-27
Release date:	2021-03-24
Identifier:	(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1s,4S)-4-propylcyclohexyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid

XA6

XA6
Name:	(2S)-3-(4-aminocarbonylphenyl)-2-azanyl-propanoic acid
Formula:	C10 H12 N2 O3
SMILES:	N[CH](Cc1ccc(cc1)C(N)=O)C(O)=O
InChi:	InChI=1S/C10H12N2O3/c11-8(10(14)15)5-6-1-3-7(4-2-6)9(12)13/h1-4,8H,5,11H2,(H2,12,13)(H,14,15)/t8-/m0/s1
Definition date:	2021-04-01
Last modified:	2024-09-27
Release date:	2021-12-15
Identifier:	(2~{S})-3-(4-aminocarbonylphenyl)-2-azanyl-propanoic acid

YN3

YN3
Name:	~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[[4-(propanoylamino)phenyl]carbonylamino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide
Formula:	C28 H35 N7 O3
SMILES:	CCC(=O)Nc1ccc(cc1)C(=O)Nc2n[nH]c3c2CN(C(=O)N[CH](CN(C)C)c4ccccc4)C3(C)C
InChi:	InChI=1S/C28H35N7O3/c1-6-23(36)29-20-14-12-19(13-15-20)26(37)31-25-21-16-35(28(2,3)24(21)32-33-25)27(38)30-22(17-34(4)5)18-10-8-7-9-11-18/h7-15,22H,6,16-17H2,1-5H3,(H,29,36)(H,30,38)(H2,31,32,33,37)/t22-/m1/s1
Definition date:	2023-12-06
Last modified:	2024-09-27
Release date:	2024-05-29
Identifier:	~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[[4-(propanoylamino)phenyl]carbonylamino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide

V4F

V4F
Name:	8-(aminomethyl)-4-(phosphonomethoxy)quinoline-2-carboxylic acid
Formula:	C12 H13 N2 O6 P
SMILES:	NCc1cccc2c(OC[P](O)(O)=O)cc(nc12)C(O)=O
InChi:	InChI=1S/C12H13N2O6P/c13-5-7-2-1-3-8-10(20-6-21(17,18)19)4-9(12(15)16)14-11(7)8/h1-4H,5-6,13H2,(H,15,16)(H2,17,18,19)
Definition date:	2023-02-21
Last modified:	2024-09-27
Release date:	2023-07-19
Identifier:	8-(aminomethyl)-4-(phosphonomethoxy)quinoline-2-carboxylic acid

I2M

I2M
Name:	3-methyl-L-alloisoleucine
Formula:	C7 H15 N O2
SMILES:	O=C(O)C(N)C(C)(CC)C
InChi:	InChI=1S/C7H15NO2/c1-4-7(2,3)5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m1/s1
Synonyms:	beta-methylisoleucine
Definition date:	2008-06-01
Last modified:	2024-09-27
Identifier:	3-methyl-L-alloisoleucine

LCW

LCW
Name:	2-[4-[(6-ethenyl-9~{H}-purin-2-yl)amino]phenyl]ethanamide
Formula:	C15 H14 N6 O
SMILES:	NC(=O)Cc1ccc(Nc2nc3[nH]cnc3c(C=C)n2)cc1
InChi:	InChI=1S/C15H14N6O/c1-2-11-13-14(18-8-17-13)21-15(20-11)19-10-5-3-9(4-6-10)7-12(16)22/h2-6,8H,1,7H2,(H2,16,22)(H2,17,18,19,20,21)
Definition date:	2019-08-05
Last modified:	2024-09-27
Release date:	2020-06-17
Identifier:	2-[4-[(6-ethenyl-9~{H}-purin-2-yl)amino]phenyl]ethanamide

KZ4

KZ4
Name:	{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C14 H14 Br N3 O4 S
SMILES:	NC(CS)C=1N(C(=O)C(N=1)=[C@H]c2cc(c(cc2)O)Br)CC(=O)O
InChi:	InChI=1S/C14H14BrN3O4S/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)/b10-4-/t9-/m0/s1
Synonyms:	CHROMOPHORE (CYS-TYR-GLY)3-Br
Definition date:	2019-01-25
Last modified:	2024-09-27
Release date:	2019-06-12
Identifier:	{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

PVG

PVG
Name:	Phycoviolobilin, green light-absorbing form
Formula:	C33 H40 N4 O6
SMILES:	CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:	InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13,15,27,35H,7-12,14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13+,28-15-/t27-/m0/s1
Definition date:	2012-11-12
Last modified:	2024-09-27
Release date:	2013-01-25
Identifier:	3-[5-[[(2S)-3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl]methyl]-2-[(Z)-[5-[(E)-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

TWZ

TWZ
Name:	ExoSTWZ molecular tweezer
Formula:	C48 H39 N3 O10 P2
SMILES:	OC(=O)Cn1cc(CCO[P](O)(=O)Oc2c3[CH]4C[CH](c5cc6[CH]7C[CH](c8ccccc78)c6cc45)c3c(O[P](O)(O)=O)c9[CH]%10C[CH](c%11cc%12[CH]%13C[CH](c%14ccccc%13%14)c%12cc%10%11)c29)nn1
InChi:	InChI=1S/C48H39N3O10P2/c52-42(53)20-51-19-21(49-50-51)9-10-59-63(57,58)61-48-45-40-17-38(34-13-30-26-11-28(32(30)15-36(34)40)24-7-3-1-5-22(24)26)43(45)47(60-62(54,55)56)44-39-18-41(46(44)48)37-16-33-29-12-27(31(33)14-35(37)39)23-6-2-4-8-25(23)29/h1-8,13-16,19,26-29,38-41H,9-12,17-18,20H2,(H,52,53)(H,57,58)(H2,54,55,56)/t26-,27+,28+,29-,38-,39+,40+,41-
Definition date:	2020-03-02
Last modified:	2024-09-27
Release date:	2021-03-31

WW2

WW2
Name:	cyclohexyl (S)-methylphosphonofluoridoate
Formula:	C7 H14 F O2 P
SMILES:	O=P(F)(OC1CCCCC1)C
InChi:	InChI=1S/C7H14FO2P/c1-11(8,9)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3/t11-/m0/s1
Synonyms:	Cyclosarin
Definition date:	2009-10-22
Last modified:	2024-09-27
Identifier:	cyclohexyl (S)-methylphosphonofluoridate

V4H

V4H
Name:	4-[(3~{R})-3-oxidanylpiperidin-1-yl]carbonylbenzaldehyde
Formula:	C13 H15 N O3
SMILES:	O[CH]1CCCN(C1)C(=O)c2ccc(C=O)cc2
InChi:	InChI=1S/C13H15NO3/c15-9-10-3-5-11(6-4-10)13(17)14-7-1-2-12(16)8-14/h3-6,9,12,16H,1-2,7-8H2/t12-/m1/s1
Definition date:	2021-04-12
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-[(3~{R})-3-oxidanylpiperidin-1-yl]carbonylbenzaldehyde

XA8

XA8
Name:	(1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopiperidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C28 H42 F3 N5 O6
SMILES:	CC1(C)C2C(C(=O)NC(CN3CCCCC3=O)C(O)C(=O)N3CCC3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:	InChI=1S/C28H42F3N5O6/c1-26(2,3)21(33-25(42)28(29,30)31)24(41)36-13-15-18(27(15,4)5)19(36)22(39)32-16(14-35-10-7-6-9-17(35)37)20(38)23(40)34-11-8-12-34/h15-16,18-21,38H,6-14H2,1-5H3,(H,32,39)(H,33,42)/t15-,16-,18-,19-,20+,21+/m0/s1
Definition date:	2022-11-08
Last modified:	2024-09-27
Release date:	2023-10-11
Identifier:	(1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopiperidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

QAC

QAC
Name:	N-[4-(hydroxymethyl)benzoyl]-beta-alanine
Formula:	C11 H13 N O4
SMILES:	O=C(O)CCNC(=O)c1ccc(cc1)CO
InChi:	InChI=1S/C11H13NO4/c13-7-8-1-3-9(4-2-8)11(16)12-6-5-10(14)15/h1-4,13H,5-7H2,(H,12,16)(H,14,15)
Definition date:	2014-10-01
Last modified:	2024-09-27
Release date:	2014-12-03
Identifier:	N-[4-(hydroxymethyl)benzoyl]-beta-alanine

Y71

Y71
Name:	(1S,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Formula:	C22 H35 N3 O8 S
SMILES:	CC(C)C[CH](NC(=O)OC[CH]1C[CH]2C[CH]1C=C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
InChi:	InChI=1S/C22H35N3O8S/c1-12(2)7-17(25-22(29)33-11-16-9-13-3-4-14(16)8-13)20(27)24-18(21(28)34(30,31)32)10-15-5-6-23-19(15)26/h3-4,12-18,21,28H,5-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t13-,14+,15-,16+,17-,18-,21-/m0/s1
Definition date:	2021-02-08
Last modified:	2024-09-27
Release date:	2021-02-17
Identifier:	(2~{S})-2-[[(2~{S})-2-[[(1~{S},2~{S},4~{S})-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

PVH

PVH
Name:	HISTIDINE-METHYL-ESTER
Formula:	C7 H12 N3 O2
SMILES:	O=C(OC)C(N)Cc1cnc[nH+]1
InChi:	InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/p+1/t6-/m0/s1
Definition date:	2001-04-02
Last modified:	2024-09-27
Identifier:	methyl 3-(1H-imidazol-3-ium-4-yl)-L-alaninate

AVN

AVN
Name:	(2S)-AMINO[(5S)-3-CHLORO-4,5-DIHYDROISOXAZOL-5-YL]ACETIC ACID
Formula:	C5 H7 Cl N2 O3
SMILES:	ClC1=NOC(C(C(=O)O)N)C1
InChi:	InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1
Synonyms:	ACIVICIN
Definition date:	2007-09-24
Last modified:	2024-09-27
Identifier:	(2S)-amino[(5S)-3-chloro-4,5-dihydroisoxazol-5-yl]ethanoic acid

LCY

LCY
Name:	1-methylpyrrolidine-2,5-dione
Formula:	C5 H7 N O2
SMILES:	O=C1N(C(=O)CC1)C
InChi:	InChI=1S/C5H7NO2/c1-6-4(7)2-3-5(6)8/h2-3H2,1H3
Definition date:	2009-05-22
Last modified:	2024-09-27
Identifier:	1-methylpyrrolidine-2,5-dione

PVI

PVI
Name:	(4R,5R)-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylic acid
Formula:	C7 H11 N O4
SMILES:	N[CH]1C=C(C[CH](O)[CH]1O)C(O)=O
InChi:	InChI=1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,9-10H,2,8H2,(H,11,12)/t4-,5+,6+/m0/s1
Synonyms:	(4~{R},5~{R})-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylic acid
Definition date:	2022-10-04
Last modified:	2024-09-27
Release date:	2023-02-15
Identifier:	(4~{R},5~{R})-3-azanyl-4,5-bis(oxidanyl)cyclohexene-1-carboxylic acid

KZ7

KZ7
Name:	{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-chloro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C14 H14 Cl N3 O4 S
SMILES:	NC(CS)C=1N(CC(=O)O)C(=O)C(N=1)=[C@H]c2ccc(c(c2)Cl)O
InChi:	InChI=1S/C14H14ClN3O4S/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)3-Cl
Definition date:	2019-01-25
Last modified:	2024-09-27
Release date:	2019-06-12
Identifier:	{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-chloro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

V4K

V4K
Name:	4-[4-(2-hydroxyethyl)piperidin-1-yl]carbonylbenzaldehyde
Formula:	C15 H19 N O3
SMILES:	OCCC1CCN(CC1)C(=O)c2ccc(C=O)cc2
InChi:	InChI=1S/C15H19NO3/c17-10-7-12-5-8-16(9-6-12)15(19)14-3-1-13(11-18)2-4-14/h1-4,11-12,17H,5-10H2
Definition date:	2021-04-12
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-[4-(2-hydroxyethyl)piperidin-1-yl]carbonylbenzaldehyde

KJW

KJW
Name:	(d)3-hydroxy-Leucine
Formula:	C6 H13 N O3
SMILES:	CC(C)[CH](O)[CH](N)C(O)=O
InChi:	InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5+/m1/s1
Definition date:	2019-05-28
Last modified:	2024-09-27
Release date:	2020-07-08
Identifier:	(2~{R},3~{S})-2-azanyl-4-methyl-3-oxidanyl-pentanoic acid

TX2

TX2
Name:	5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine
Formula:	C12 H20 N3 O7 P S
SMILES:	O=P(O)(OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O)NCCS
InChi:	InChI=1S/C12H20N3O7PS/c1-7-5-15(12(18)14-11(7)17)10-4-8(16)9(22-10)6-21-23(19,20)13-2-3-24/h5,8-10,16,24H,2-4,6H2,1H3,(H2,13,19,20)(H,14,17,18)/t8-,9+,10+/m0/s1
Definition date:	2009-10-01
Last modified:	2024-09-27
Identifier:	5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine

WFP

WFP
Name:	3,5-difluoro-L-phenylalanine
Formula:	C9 H9 F2 N O2
SMILES:	N[CH](Cc1cc(F)cc(F)c1)C(O)=O
InChi:	InChI=1S/C9H9F2NO2/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m0/s1
Definition date:	2009-12-13
Last modified:	2024-09-27
Identifier:	(2S)-2-azanyl-3-(3,5-difluorophenyl)propanoic acid

II7

II7
Name:	cis-3-aminocyclobutane carboxylic acid
Formula:	C5 H9 N O2
SMILES:	N[CH]1C[CH](C1)C(O)=O
InChi:	InChI=1S/C5H9NO2/c6-4-1-3(2-4)5(7)8/h3-4H,1-2,6H2,(H,7,8)/t3-,4+
Synonyms:	3-azanylcyclobutane-1-carboxylic acid
Definition date:	2022-03-21
Last modified:	2024-09-27
Release date:	2023-03-22
Identifier:	3-azanylcyclobutane-1-carboxylic acid

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