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MCT

MCT
Name:	4-METHYLCATECHOL
Formula:	C7 H8 O2
SMILES:	Oc1ccc(cc1O)C
InChi:	InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
Synonyms:	4-METHYL-1,2-BENZENEDIOL
Definition date:	1999-12-17
Last modified:	2024-09-27
Identifier:	4-methylbenzene-1,2-diol

MRG

MRG
Name:	N2-(3-MERCAPTOPROPYL)-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
Formula:	C13 H20 N5 O7 P S
SMILES:	O=C1c2ncn(c2N=C(NCCCS)N1)C3OC(C(O)C3)COP(=O)(O)O
InChi:	InChI=1S/C13H20N5O7PS/c19-7-4-9(25-8(7)5-24-26(21,22)23)18-6-15-10-11(18)16-13(17-12(10)20)14-2-1-3-27/h6-9,19,27H,1-5H2,(H2,21,22,23)(H2,14,16,17,20)/t7-,8+,9+/m0/s1
Definition date:	2002-12-09
Last modified:	2024-09-27
Identifier:	2'-deoxy-N-(3-sulfanylpropyl)guanosine 5'-(dihydrogen phosphate)

WYR

WYR
Name:	N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide
Formula:	C34 H46 F N5 O7
SMILES:	Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)C(=O)NC(C)C
InChi:	InChI=1S/C34H46FN5O7/c1-20(2)16-27(31(43)38-26(18-24-14-15-36-30(24)42)29(41)33(45)37-21(3)4)39-32(44)28(17-22-10-12-25(35)13-11-22)40-34(46)47-19-23-8-6-5-7-9-23/h5-13,20-21,24,26-29,41H,14-19H2,1-4H3,(H,36,42)(H,37,45)(H,38,43)(H,39,44)(H,40,46)/t24-,26-,27-,28-,29+/m0/s1
Synonyms:	GSK3487016A
Definition date:	2023-10-17
Last modified:	2024-09-27
Release date:	2024-02-14
Identifier:	N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide

VOL

VOL
Name:	L-VALINOL
Formula:	C5 H13 N O
SMILES:	OCC(N)C(C)C
InChi:	InChI=1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/m1/s1
Definition date:	2002-06-26
Last modified:	2024-09-27
Identifier:	(2S)-2-amino-3-methylbutan-1-ol

MRJ

MRJ
Name:	N-[2-(dodecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
Formula:	C23 H46 N3 O8 P
SMILES:	OP(O)(=O)OCC(C)(C(O)C(=O)NCCC(=O)NCCNC(CCCCCCCCCCC)=O)C
InChi:	InChI=1S/C23H46N3O8P/c1-4-5-6-7-8-9-10-11-12-13-19(27)24-16-17-25-20(28)14-15-26-22(30)21(29)23(2,3)18-34-35(31,32)33/h21,29H,4-18H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)(H2,31,32,33)/t21-/m0/s1
Definition date:	2019-04-15
Last modified:	2024-09-27
Release date:	2020-04-15
Identifier:	N-[2-(dodecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

MCX

MCX
Name:	(1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)c arbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C30 H51 N5 O5
SMILES:	O=C(N3C(C(=O)NC(CC1CCC1)C(O)C(=O)N)C2C(C)(C2C3)C)C(NC(=O)NC4(C)CCCCC4)C(C)(C)C
InChi:	InChI=1S/C30H51N5O5/c1-28(2,3)23(33-27(40)34-30(6)13-8-7-9-14-30)26(39)35-16-18-20(29(18,4)5)21(35)25(38)32-19(22(36)24(31)37)15-17-11-10-12-17/h17-23,36H,7-16H2,1-6H3,(H2,31,37)(H,32,38)(H2,33,34,40)/t18-,19-,20-,21-,22+,23+/m0/s1
Synonyms:	Boceprevir derivative, bound form
Definition date:	2010-02-08
Last modified:	2024-09-27
Identifier:	(1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-6,6-dimethyl-3-{3-methyl-N-[(1-methylcyclohexyl)carbamoyl]-L-valyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide

PMI

PMI
Name:	(2-AMINO-2,3-DIHYDRO-1H-INDEN-2-YL)PHOSPHONIC ACID
Formula:	C9 H12 N O3 P
SMILES:	O=P(O)(O)C2(N)Cc1ccccc1C2
InChi:	InChI=1S/C9H12NO3P/c10-9(14(11,12)13)5-7-3-1-2-4-8(7)6-9/h1-4H,5-6,10H2,(H2,11,12,13)
Synonyms:	2-AMINOINDAN-2-PHOSPHONIC ACID
Definition date:	2006-12-14
Last modified:	2024-09-27
Identifier:	(2-amino-2,3-dihydro-1H-inden-2-yl)phosphonic acid

5VR

5VR
Name:	[[(3~{R},6~{S})-6-(acetamidocarbamoyl)-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
Formula:	C9 H16 N4 O7 S
SMILES:	CC(=O)NNC(=O)[CH]1CC[CH](CN1C=O)NO[S](O)(=O)=O
InChi:	InChI=1S/C9H16N4O7S/c1-6(15)10-11-9(16)8-3-2-7(4-13(8)5-14)12-20-21(17,18)19/h5,7-8,12H,2-4H2,1H3,(H,10,15)(H,11,16)(H,17,18,19)/t7-,8+/m1/s1
Definition date:	2015-12-11
Last modified:	2024-09-27
Release date:	2016-01-20
Identifier:	[[(3~{R},6~{S})-6-(acetamidocarbamoyl)-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate

LYF

LYF
Name:	(2E,4S)-2-{[(5S)-5-amino-5-carboxypentyl]imino}-4-hydroxyheptanedioic acid
Formula:	C13 H22 N2 O7
SMILES:	O=C(O)C(N)CCCC/N=C(/C(=O)O)CC(O)CCC(=O)O
InChi:	InChI=1S/C13H22N2O7/c14-9(12(19)20)3-1-2-6-15-10(13(21)22)7-8(16)4-5-11(17)18/h8-9,16H,1-7,14H2,(H,17,18)(H,19,20)(H,21,22)/b15-10+/t8-,9-/m0/s1
Definition date:	2011-10-25
Last modified:	2024-09-27
Identifier:	(2E,4S)-2-{[(5S)-5-amino-5-carboxypentyl]imino}-4-hydroxyheptanedioic acid

LYH

LYH
Name:	3,4 ENE-LYSINE
Formula:	C6 H12 N2 O2
SMILES:	O=C(O)C(/C=C/CCN)N
InChi:	InChI=1S/C6H12N2O2/c7-4-2-1-3-5(8)6(9)10/h1,3,5H,2,4,7-8H2,(H,9,10)/b3-1+/t5-/m0/s1
Synonyms:	(2S,3E)-2,6-DIAMINOHEX-3-ENOIC ACID
Definition date:	2011-03-14
Last modified:	2024-09-27
Release date:	2012-08-24
Identifier:	(2S,3E)-2,6-diaminohex-3-enoic acid

5VV

5VV
Name:	N-carbamoyl-L-Asparagine
Formula:	C5 H8 N2 O5
SMILES:	NC(=O)C[CH](NC(O)=O)C(O)=O
InChi:	InChI=1S/C5H8N2O5/c6-3(8)1-2(4(9)10)7-5(11)12/h2,7H,1H2,(H2,6,8)(H,9,10)(H,11,12)/t2-/m0/s1
Definition date:	2015-12-14
Last modified:	2024-09-27
Release date:	2016-05-18
Identifier:	(2~{S})-4-azanyl-2-(carboxyamino)-4-oxidanylidene-butanoic acid

PMP

PMP
Name:	4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE
Formula:	C8 H13 N2 O5 P
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1CN)C
InChi:	InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)
Synonyms:	PYRIDOXAMINE-5'-PHOSPHATE
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate

5VW

5VW
Name:	[[(3~{R},6~{S})-1-methanoyl-6-[[(3~{S})-pyrrolidin-3-yl]oxycarbamoyl]piperidin-3-yl]amino] hydrogen sulfate
Formula:	C11 H20 N4 O7 S
SMILES:	O[S](=O)(=O)ON[CH]1CC[CH](N(C1)C=O)C(=O)NO[CH]2CCNC2
InChi:	InChI=1S/C11H20N4O7S/c16-7-15-6-8(13-22-23(18,19)20)1-2-10(15)11(17)14-21-9-3-4-12-5-9/h7-10,12-13H,1-6H2,(H,14,17)(H,18,19,20)/t8-,9+,10+/m1/s1
Synonyms:	FPI-1465, bound form
Definition date:	2015-12-14
Last modified:	2024-09-27
Release date:	2016-01-20
Identifier:	[[(3~{R},6~{S})-1-methanoyl-6-[[(3~{S})-pyrrolidin-3-yl]oxycarbamoyl]piperidin-3-yl]amino] hydrogen sulfate

PMQ

PMQ
Name:	benzylcarbamic acid
Formula:	C8 H9 N O2
SMILES:	O=C(O)NCc1ccccc1
InChi:	InChI=1S/C8H9NO2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)
Definition date:	2012-03-15
Last modified:	2024-09-27
Identifier:	benzylcarbamic acid

PMS

PMS
Name:	phenylmethanesulfonic acid
Formula:	C7 H8 O3 S
SMILES:	O=S(=O)(O)Cc1ccccc1
InChi:	InChI=1S/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)
Definition date:	2009-08-24
Last modified:	2024-09-27
Identifier:	phenylmethanesulfonic acid

PN2

PN2
Name:	4'-(3-AMINOPROPIONIC) PHOSPHOPANTETHEINE
Formula:	C14 H26 N3 O8 P S
SMILES:	O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OCC(=C=O)/N
InChi:	InChI=1S/C14H26N3O8PS/c1-14(2,9-25-26(22,23)24-8-10(15)7-18)12(20)13(21)17-4-3-11(19)16-5-6-27/h12,20,27H,3-6,8-9,15H2,1-2H3,(H,16,19)(H,17,21)(H,22,23)/t12-/m0/s1
Synonyms:	2-AMINO-3-(HYDROXY-(3-HYDROXY-3-[2-(MERCAPTO-ETHYLCARBAMOYL]-2,2-DIMETHYL-PROPOXY-PHOSPHORYLOXY)-PROPIONIC ACID
Definition date:	2000-07-13
Last modified:	2024-09-27
Identifier:	N~3~-[(2R)-4-{[(S)-[(2-amino-3-oxoprop-2-en-1-yl)oxy](hydroxy)phosphoryl]oxy}-2-hydroxy-3,3-dimethylbutanoyl]-N-(2-sulfanylethyl)-beta-alaninamide

5X
Name:	5R-(2E-METHYL-3-PHENYL-ALLYL)-3-(BENZENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE
Formula:	C19 H18 N2 O3 S3
SMILES:	O=S(=O)(NN1C(=O)C(SC1=S)CC(=Cc2ccccc2)C)c3ccccc3
InChi:	InChI=1S/C19H18N2O3S3/c1-14(12-15-8-4-2-5-9-15)13-17-18(22)21(19(25)26-17)20-27(23,24)16-10-6-3-7-11-16/h2-12,17,20H,13H2,1H3/b14-12+/t17-/m1/s1
Definition date:	2005-09-22
Last modified:	2024-09-27
Identifier:	N-{(5R)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}benzenesulfonamide

5X4

5X4
Name:	~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
Formula:	C25 H27 F3 N4 O2
SMILES:	CCC(=O)N1CCCC[CH](C1)n2c(NC(=O)c3cccc(c3)C(F)(F)F)nc4cccc(C)c24
InChi:	InChI=1S/C25H27F3N4O2/c1-3-21(33)31-13-5-4-11-19(15-31)32-22-16(2)8-6-12-20(22)29-24(32)30-23(34)17-9-7-10-18(14-17)25(26,27)28/h6-10,12,14,19H,3-5,11,13,15H2,1-2H3,(H,29,30,34)/t19-/m1/s1
Definition date:	2015-12-17
Last modified:	2024-09-27
Release date:	2016-07-27
Identifier:	~{N}-[7-methyl-1-[(3~{R})-1-propanoylazepan-3-yl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

74M

74M
Name:	METHYL N-({(2S,3S)-3-[(PROPYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE
Formula:	C19 H31 N3 O6
SMILES:	O=C(NCCC)C2OC2C(=O)NC(C(=O)N1C(C(=O)OC)CCC1)C(C)CC
InChi:	InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1
Synonyms:	CA074ME
Definition date:	2006-01-05
Last modified:	2024-09-27
Identifier:	methyl N-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-prolinate

74P

74P
Name:	(E)-N~6~-(1-carboxy-3-oxobutylidene)-L-lysine
Formula:	C11 H18 N2 O5
SMILES:	C(C/C(=NCCCCC(N)C(O)=O)C(=O)O)(C)=O
InChi:	InChI=1S/C11H18N2O5/c1-7(14)6-9(11(17)18)13-5-3-2-4-8(12)10(15)16/h8H,2-6,12H2,1H3,(H,15,16)(H,17,18)/b13-9+/t8-/m0/s1
Definition date:	2016-08-24
Last modified:	2024-09-27
Release date:	2016-10-05
Identifier:	(E)-N~6~-(1-carboxy-3-oxobutylidene)-L-lysine

750

750
Name:	5-(2-MORPHOLIN-4-YLETHOXY)BENZOFURAN-2-CARBOXYLIC ACID ((S)-3-METHYL-1-{(S)-3-OXO-1-[2-(3-PYRIDIN-2-YLPHENYL)ACETYL]AZEPAN-4-YLCARBAMOYL}BUTYL)AMIDE
Formula:	C40 H47 N5 O7
SMILES:	O=C3CN(C(=O)Cc2cccc(c1ncccc1)c2)CCCC3NC(=O)C(NC(=O)c6oc5c(cc(OCCN4CCOCC4)cc5)c6)CC(C)C
InChi:	InChI=1S/C40H47N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-34H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33-,34-/m0/s1
Definition date:	2003-01-07
Last modified:	2024-09-27
Identifier:	N-[(1S)-3-methyl-1-({(4S)-3-oxo-1-[(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl}carbamoyl)butyl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide

75C

75C
Name:	5'-({[(2R,3S)-3-amino-4-hydroxy-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}butyl]sulfonyl}amino)-5'-deoxyadenosine
Formula:	C25 H44 N9 O13 P S2
SMILES:	O=P(O)(O)OCC(C(C(NCCC(NCCSC(C(N)CO)CS(NCC3C(O)C(O)C(n2c1ncnc(c1nc2)N)O3)(=O)=O)=O)=O)O)(C)C
InChi:	InChI=1S/C25H44N9O13PS2/c1-25(2,10-46-48(41,42)43)20(39)23(40)29-4-3-16(36)28-5-6-49-15(13(26)8-35)9-50(44,45)33-7-14-18(37)19(38)24(47-14)34-12-32-17-21(27)30-11-31-22(17)34/h11-15,18-20,24,33,35,37-39H,3-10,26H2,1-2H3,(H,28,36)(H,29,40)(H2,27,30,31)(H2,41,42,43)/t13-,14+,15-,18+,19+,20-,24+/m0/s1
Definition date:	2016-08-26
Last modified:	2024-09-27
Release date:	2016-09-14
Identifier:	5'-({[(2R,3S)-3-amino-4-hydroxy-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}butyl]sulfonyl}amino)-5'-deoxyadenosine

75V

75V
Name:	N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-ISOLEUCYL-L-ALANINE
Formula:	C15 H24 N2 O7
SMILES:	O=C(NC(C(=O)NC(C(=O)O)C)C(C)CC)C1OC1C(=O)OCC
InChi:	InChI=1S/C15H24N2O7/c1-5-7(3)9(12(18)16-8(4)14(20)21)17-13(19)10-11(24-10)15(22)23-6-2/h7-11H,5-6H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t7-,8-,9-,10-,11-/m0/s1
Synonyms:	CA075
Definition date:	2006-01-06
Last modified:	2024-09-27
Identifier:	N-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-alanine

762

762
Name:	3-{5-[AMINO(IMINIO)METHYL]-6-CHLORO-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE
Formula:	C20 H15 Cl N4 O
SMILES:	[O-]c4c(c1ccccc1)cccc4c3nc2cc(c(Cl)cc2n3)C(=[NH2+])N
InChi:	InChI=1S/C20H15ClN4O/c21-15-10-17-16(9-14(15)19(22)23)24-20(25-17)13-8-4-7-12(18(13)26)11-5-2-1-3-6-11/h1-10,26H,(H3,22,23)(H,24,25)
Synonyms:	CRA_10762
Definition date:	2003-03-14
Last modified:	2024-09-27
Identifier:	3-{5-[amino(iminio)methyl]-6-chloro-1H-benzimidazol-2-yl}biphenyl-2-olate

A1D5E

A1D5E
Name:	(2~{S},4~{R})-4-(2-azanylethylcarbamoyloxy)pyrrolidine-2-carboxylic acid
Formula:	C8 H15 N3 O4
SMILES:	NCCNC(=O)O[CH]1CN[CH](C1)C(O)=O
InChi:	InChI=1S/C8H15N3O4/c9-1-2-10-8(14)15-5-3-6(7(12)13)11-4-5/h5-6,11H,1-4,9H2,(H,10,14)(H,12,13)/t5-,6+/m1/s1
Synonyms:	4-((((2-AMINOETHYL)AMINO)CARBONYL)OXY)-L-PROLINE, (4R)-
Definition date:	2024-01-04
Last modified:	2024-09-27
Release date:	2024-07-03
Identifier:	(2~{S},4~{R})-4-(2-azanylethylcarbamoyloxy)pyrrolidine-2-carboxylic acid

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