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P4E

P4E
Name:	(2S,4E)-2-amino-5-phenylpent-4-enoic acid
Formula:	C11 H13 N O2
SMILES:	O=C(O)C(N)C/C=C/c1ccccc1
InChi:	InChI=1S/C11H13NO2/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-7,10H,8,12H2,(H,13,14)/b7-4+/t10-/m0/s1
Definition date:	2011-10-13
Last modified:	2024-09-27
Identifier:	(2S,4E)-2-amino-5-phenylpent-4-enoic acid

MOX

MOX
Name:	(2R)-2-[(1R)-1-{[(2S)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid
Formula:	C18 H18 N2 O9
SMILES:	O=C(O)C(c1ccc(O)cc1)C(=O)NC(OC)(C=O)C2N=C(C(=C)CO2)C(=O)O
InChi:	InChI=1S/C18H18N2O9/c1-9-7-29-17(19-13(9)16(26)27)18(8-21,28-2)20-14(23)12(15(24)25)10-3-5-11(22)6-4-10/h3-6,8,12,17,22H,1,7H2,2H3,(H,20,23)(H,24,25)(H,26,27)/t12-,17+,18-/m0/s1
Synonyms:	MOXALACTAM DERIVATIVE (open form)
Definition date:	2000-08-11
Last modified:	2024-09-27
Identifier:	(2R)-2-[(1R)-1-{[(2S)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}-1-methoxy-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-oxazine-4-carboxylic acid

OPP

OPP
Name:	1-[PYRROL-1-YL-2,5-DIONE-METHOXYMETHYL]-PYRROLE-2,5-DIONE
Formula:	C10 H8 N2 O5
SMILES:	O=C1N(C(=O)C=C1)COCN2C(=O)C=CC2=O
InChi:	InChI=1S/C10H8N2O5/c13-7-1-2-8(14)11(7)5-17-6-12-9(15)3-4-10(12)16/h1-4H,5-6H2
Definition date:	2001-09-06
Last modified:	2024-09-27
Identifier:	1,1'-(oxydimethanediyl)bis(1H-pyrrole-2,5-dione)

ZGE

ZGE
Name:	5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-3-fluoro-D-glycero-D-galacto-non-2-enonic acid
Formula:	C12 H19 F N4 O7
SMILES:	O=C(C)NC1C(N/C(N)=N)C(F)=C(OC1C(O)C(CO)O)C(O)=O
InChi:	InChI=1S/C12H19FN4O7/c1-3(19)16-7-6(17-12(14)15)5(13)9(11(22)23)24-10(7)8(21)4(20)2-18/h4,6-8,10,18,20-21H,2H2,1H3,(H,16,19)(H,22,23)(H4,14,15,17)/t4-,6+,7-,8-,10-/m1/s1
Synonyms:	(2R,3R,4R)-3-acetamido-4-carbamimidamido-5-fluoranyl-2-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]-3,4-dihydro-2H-pyran-6-carb oxylic acid
Definition date:	2012-10-31
Last modified:	2024-09-27
Release date:	2013-05-01
Identifier:	5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-3-fluoro-D-glycero-D-galacto-non-2-enonic acid

ZXQ

ZXQ
Name:	{(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid
Formula:	C13 H16 B N O5 S
SMILES:	O=C(NC1CC=CC(CC(=O)O)OB1O)Cc1cccs1
InChi:	InChI=1S/C13H16BNO5S/c16-12(8-10-4-2-6-21-10)15-11-5-1-3-9(7-13(17)18)20-14(11)19/h1-4,6,9,11,19H,5,7-8H2,(H,15,16)(H,17,18)/t9-,11+/m1/s1
Definition date:	2022-01-13
Last modified:	2024-09-27
Release date:	2022-05-18
Identifier:	{(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid

VMM

VMM
Name:	ETX0462 (Bound form)
Formula:	C10 H16 N6 O7 S
SMILES:	c12cnn(C)c1C(C(NC)=NO)N(C(=O)O)CC2NOS(=O)(O)=O
InChi:	InChI=1S/C10H16N6O7S/c1-11-9(13-19)8-7-5(3-12-15(7)2)6(4-16(8)10(17)18)14-23-24(20,21)22/h3,6,8,14,19H,4H2,1-2H3,(H,11,13)(H,17,18)(H,20,21,22)/t6-,8-/m0/s1
Synonyms:	(4R,7S)-7-(N'-hydroxy-N-methylcarbamimidoyl)-1-methyl-4-[(sulfooxy)amino]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carboxylic acid
Definition date:	2020-08-27
Last modified:	2024-09-27
Release date:	2021-05-26
Identifier:	(4R,7S)-7-(N'-hydroxy-N-methylcarbamimidoyl)-1-methyl-4-[(sulfooxy)amino]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carboxylic acid

T7P

T7P
Name:	N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-fluorophenyl)acetamide
Formula:	C12 H12 F N O3 S
SMILES:	C1(C=CS(C1)(=O)=O)N(C(C)=O)c2ccc(F)cc2
InChi:	InChI=1S/C12H12FNO3S/c1-9(15)14(11-4-2-10(13)3-5-11)12-6-7-18(16,17)8-12/h2-7,12H,8H2,1H3/t12-/m1/s1
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-fluorophenyl)acetamide

TM8

TM8
Name:	Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide
Formula:	C33 H34 N2 O5 S
SMILES:	N(C(OCc1ccccc1)=O)C(Cc2ccccc2)C(=O)NC(CCS(c3ccccc3)(=O)=O)Cc4ccccc4
InChi:	InChI=1S/C33H34N2O5S/c36-32(31(24-27-15-7-2-8-16-27)35-33(37)40-25-28-17-9-3-10-18-28)34-29(23-26-13-5-1-6-14-26)21-22-41(38,39)30-19-11-4-12-20-30/h1-20,29,31H,21-25H2,(H,34,36)(H,35,37)/t29-,31+/m1/s1
Definition date:	2019-11-07
Last modified:	2024-09-27
Release date:	2020-11-25
Identifier:	Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide

PXP

PXP
Name:	PYRIDOXINE-5'-PHOSPHATE
Formula:	C8 H12 N O6 P
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1CO)C
InChi:	InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)
Definition date:	2000-12-12
Last modified:	2024-09-27
Identifier:	[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate

ZGF

ZGF
Name:	N-(6-chloro-2H-1,3-benzodioxol-5-yl)acetamide
Formula:	C9 H8 Cl N O3
SMILES:	CC(=O)Nc1cc2OCOc2cc1Cl
InChi:	InChI=1S/C9H8ClNO3/c1-5(12)11-7-3-9-8(2-6(7)10)13-4-14-9/h2-3H,4H2,1H3,(H,11,12)
Definition date:	2023-06-23
Last modified:	2024-09-27
Release date:	2023-07-12
Identifier:	N-(6-chloro-2H-1,3-benzodioxol-5-yl)acetamide

OPR

OPR
Name:	(5S)-5-amino-8-carbamimidamido-4-oxooctanoic acid
Formula:	C9 H18 N4 O3
SMILES:	O=C(C(N)CCCNC(=[N@H])N)CCC(=O)O
InChi:	InChI=1S/C9H18N4O3/c10-6(2-1-5-13-9(11)12)7(14)3-4-8(15)16/h6H,1-5,10H2,(H,15,16)(H4,11,12,13)/t6-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(5S)-5-amino-8-carbamimidamido-4-oxooctanoic acid

T65

T65
Name:	2-[E-(E-2-oxidanylidenehexadec-5-enylidene)amino]ethanoic acid
Formula:	C18 H31 N O3
SMILES:	CCCCCCCCCCC=CCCC(=O)C=NCC(O)=O
InChi:	InChI=1S/C18H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)15-19-16-18(21)22/h11-12,15H,2-10,13-14,16H2,1H3,(H,21,22)/b12-11+,19-15+
Definition date:	2016-12-01
Last modified:	2024-09-27
Release date:	2017-11-22
Identifier:	2-[(~{E})-[(~{E})-2-oxidanylidenehexadec-5-enylidene]amino]ethanoic acid

PXQ

PXQ
Name:	3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(~{Z})-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
Formula:	C33 H42 N4 O6
SMILES:	CC[CH]1[CH](C)C(=O)N=C1Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
InChi:	InChI=1S/C33H42N4O6/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/h13,19-20,34-35H,7-12,14-15H2,1-6H3,(H,36,43)(H,38,39)(H,40,41)/b26-13-/t19-,20-/m1/s1
Definition date:	2020-05-01
Last modified:	2024-09-27
Release date:	2021-01-20
Identifier:	3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(~{Z})-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid

T66

T66
Name:	2-AMINOETHYLLYSINE-CARBONYLMETHYLENE-THYMINE
Formula:	C15 H25 N5 O5
SMILES:	O=C(N(C(C(=O)O)CCCCN)CCN)CN1C=C(C(=O)NC1=O)C
InChi:	InChI=1S/C15H25N5O5/c1-10-8-19(15(25)18-13(10)22)9-12(21)20(7-6-17)11(14(23)24)4-2-3-5-16/h8,11H,2-7,9,16-17H2,1H3,(H,23,24)(H,18,22,25)/t11-/m1/s1
Definition date:	2003-02-19
Last modified:	2024-09-27
Identifier:	N~2~-(2-aminoethyl)-N~2~-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]-D-lysine

P6F

P6F
Name:	1,6-di-O-phosphono-D-fructose
Formula:	C6 H14 O12 P2
SMILES:	O=P(O)(O)OCC(=O)C(O)C(O)C(O)COP(=O)(O)O
InChi:	InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1
Definition date:	2009-03-02
Last modified:	2024-09-27
Identifier:	1,6-di-O-phosphono-D-fructose

AXL

AXL
Name:	2-{1-[2-AMINO-2-(4-HYDROXY-PHENYL)-ACETYLAMINO]-2-OXO-ETHYL}-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID
Formula:	C16 H21 N3 O5 S
SMILES:	O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccc(O)cc2)N
InChi:	InChI=1S/C16H21N3O5S/c1-16(2)12(15(23)24)19-14(25-16)10(7-20)18-13(22)11(17)8-3-5-9(21)6-4-8/h3-7,10-12,14,19,21H,17H2,1-2H3,(H,18,22)(H,23,24)/t10-,11-,12+,14-/m1/s1
Synonyms:	AMOXICILLIN, bound form
Definition date:	2002-05-07
Last modified:	2024-09-27
Identifier:	(2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

PXS

PXS
Name:	(2S)-propane-1,2-diyl dihexadecanoate
Formula:	C35 H68 O4
SMILES:	O=C(OC(C)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
InChi:	InChI=1S/C35H68O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34(36)38-32-33(3)39-35(37)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h33H,4-32H2,1-3H3/t33-/m0/s1
Definition date:	2009-09-25
Last modified:	2024-09-27
Identifier:	(2S)-propane-1,2-diyl dihexadecanoate

T7S

T7S
Name:	1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one
Formula:	C13 H22 N2 O2
SMILES:	N1(CCCCC1)C(C2CCN(CC2)C(C)=O)=O
InChi:	InChI=1S/C13H22N2O2/c1-11(16)14-9-5-12(6-10-14)13(17)15-7-3-2-4-8-15/h12H,2-10H2,1H3
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one

KNM

KNM
Name:	ADA-(AHX)3-(LEU)3-VINYL SULFONE
Formula:	C51 H92 N6 O8 S
SMILES:	CC(C)C[CH](CC[S](C)(=O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)CCCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CC12CC3CC(CC(C3)C1)C2
InChi:	InChI=1S/C51H92N6O8S/c1-36(2)26-42(21-25-66(7,64)65)55-49(62)44(28-38(5)6)57-50(63)43(27-37(3)4)56-47(60)20-12-8-9-15-22-52-45(58)18-13-10-16-23-53-46(59)19-14-11-17-24-54-48(61)35-51-32-39-29-40(33-51)31-41(30-39)34-51/h36-44H,8-35H2,1-7H3,(H,52,58)(H,53,59)(H,54,61)(H,55,62)(H,56,60)(H,57,63)/t39?,40?,41?,42-,43+,44+,51?/m1/s1
Definition date:	2015-05-12
Last modified:	2024-09-27
Release date:	2015-12-29
Identifier:	7-[6-[6-[2-(1-adamantyl)ethanoylamino]hexanoylamino]hexanoylamino]-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(3S)-5-methyl-1-methylsulfonyl-hexan-3-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]heptanamide

C4P

C4P
Name:	N-[(1R)-2-(BENZYLSULFANYL)-1-FORMYLETHYL]-N-(MORPHOLIN-4-YLCARBONYL)-L-PHENYLALANINAMIDE
Formula:	C24 H29 N3 O4 S
SMILES:	O=C(NC(C(=O)NC(C=O)CSCc1ccccc1)Cc2ccccc2)N3CCOCC3
InChi:	InChI=1S/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/t21-,22+/m1/s1
Synonyms:	MORPHOLINE-4-CARBOXYLIC ACID [1-(2-BENZYLSULFANYL-1-FORMYL-ETHYLCARBAMOYL)-2-PHENYL-ETHYL]-AMIDE
Definition date:	2003-02-11
Last modified:	2024-09-27
Identifier:	N-[(1R)-2-(benzylsulfanyl)-1-formylethyl]-Nalpha-(morpholin-4-ylcarbonyl)-L-phenylalaninamide

TMD

TMD
Name:	(6,7-DIHYDRO)4-[(E)-BUTENYL]-4,N-DIMETHYL-THREONINE
Formula:	C10 H21 N O3
SMILES:	O=C(O)C(NC)C(O)C(CCCC)C
InChi:	InChI=1S/C10H21NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h7-9,11-12H,4-6H2,1-3H3,(H,13,14)/t7-,8+,9-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	4-butyl-2,4,5-trideoxy-2-(methylamino)-L-xylonic acid

T69

T69
Name:	(2E)-3-{(2R,4S)-2-[(2S,3S,5S,7S)-3,7-dihydroxy-5,8,8-trimethylnonan-2-yl]-1,3-thiazolidin-4-yl}-2-methylprop-2-enoic acid
Formula:	C19 H35 N O4 S
SMILES:	CC(=C/C1NC(SC1)C(C)C(O)CC(C)CC(O)C(C)(C)C)C(=O)O
InChi:	InChI=1S/C19H35NO4S/c1-11(8-16(22)19(4,5)6)7-15(21)13(3)17-20-14(10-25-17)9-12(2)18(23)24/h9,11,13-17,20-22H,7-8,10H2,1-6H3,(H,23,24)/b12-9+/t11-,13-,14-,15-,16-,17+/m0/s1
Definition date:	2022-07-18
Last modified:	2024-09-27
Release date:	2023-05-24
Identifier:	(2E)-3-{(2R,4S)-2-[(2S,3S,5S,7S)-3,7-dihydroxy-5,8,8-trimethylnonan-2-yl]-1,3-thiazolidin-4-yl}-2-methylprop-2-enoic acid

M9W

M9W
Name:	Enmetazobactam derived trans-enamine adduct
Formula:	C11 H17 N4 O6 S
SMILES:	C[n+]1ccn(C[C](C)([CH](NC=CC(O)=O)C(O)=O)[S](O)=O)n1
InChi:	InChI=1S/C11H16N4O6S/c1-11(22(20)21,7-15-6-5-14(2)13-15)9(10(18)19)12-4-3-8(16)17/h3-6,9,12H,7H2,1-2H3,(H2-,16,17,18,19,20,21)/p+1/b4-3+/t9-,11-/m0/s1
Synonyms:	(2S,3S)-3-methyl-4-(3-methyl-1,2,3-triazol-3-ium-1-yl)-2-[[(E)-3-oxidanylideneprop-1-enyl]amino]-3-sulfino-butanoic acid
Definition date:	2019-10-10
Last modified:	2024-09-27
Release date:	2020-11-18
Identifier:	(2~{S},3~{S})-3-methyl-4-(3-methyl-1,2,3-triazol-3-ium-1-yl)-2-[[(~{E})-3-oxidanyl-3-oxidanylidene-prop-1-enyl]amino]-3-sulfino-butanoic acid

MP4

MP4
Name:	(2S)-amino(3,5-dihydroxy-4-methylphenyl)ethanoic acid
Formula:	C9 H11 N O4
SMILES:	O=C(O)C(c1cc(O)c(c(O)c1)C)N
InChi:	InChI=1S/C9H11NO4/c1-4-6(11)2-5(3-7(4)12)8(10)9(13)14/h2-3,8,11-12H,10H2,1H3,(H,13,14)/t8-/m0/s1
Definition date:	2012-02-10
Last modified:	2024-09-27
Identifier:	(2S)-amino(3,5-dihydroxy-4-methylphenyl)ethanoic acid

C4R

C4R
Name:	(R)-2-amino-3-(bicyclo[2.2.1]hepta-2,5-dien-7-ylthio)propanoic acid rhodium
Formula:	C10 H14 N O2 Rh S
SMILES:	N[CH](C[SH]1C2[CH]3CC[CH]2C4=C3[Rh+]14)C(O)=O
InChi:	InChI=1S/C10H13NO2S.Rh/c11-8(10(12)13)5-14-9-6-1-2-7(9)4-3-6
Synonyms:	(bicyclo [2.2.1] hepta-2-ene)-cystein rhodium
Definition date:	2008-11-11
Last modified:	2024-09-27

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