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B8L

B8L
Name:	3-[(3-SEC-BUTYL-4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXY-5-METHOXYBENZOYL)BENZOATE
Formula:	C32 H36 N2 O7
SMILES:	O=C(c1cc(OC)ccc1O)c2ccc(cc2)C(=O)OC4CCCNCC4NC(=O)c3ccc(O)c(c3)C(C)CC
InChi:	InChI=1S/C32H36N2O7/c1-4-19(2)24-16-22(11-13-27(24)35)31(38)34-26-18-33-15-5-6-29(26)41-32(39)21-9-7-20(8-10-21)30(37)25-17-23(40-3)12-14-28(25)36/h7-14,16-17,19,26,29,33,35-36H,4-6,15,18H2,1-3H3,(H,34,38)/t19-,26+,29+/m0/s1
Synonyms:	BALANOL ANALOG 8
Definition date:	2003-12-03
Last modified:	2021-03-01
Identifier:	(3R,4R)-3-[({4-hydroxy-3-[(1S)-1-methylpropyl]phenyl}carbonyl)amino]azepan-4-yl 4-[(2-hydroxy-5-methoxyphenyl)carbonyl]benzoate

53U

53U
Name:	D-phenylalanyl-N-benzyl-L-prolinamide
Formula:	C21 H25 N3 O2
SMILES:	O=C(NCc1ccccc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:	InChI=1S/C21H25N3O2/c22-18(14-16-8-3-1-4-9-16)21(26)24-13-7-12-19(24)20(25)23-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15,22H2,(H,23,25)/t18-,19+/m1/s1
Synonyms:	(2S)-1-((2R)-2-amino-3-phenyl-propanoyl)-N-(phenylmethyl)pyrrolidine-2-carboxamide
Definition date:	2008-01-08
Last modified:	2021-03-01
Identifier:	D-phenylalanyl-N-benzyl-L-prolinamide

545

545
Name:	[2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID BUTYL ESTER
Formula:	C21 H33 N3 O9
SMILES:	O=C(OCCCC)C(NC(=O)C(N)Cc1ccc(O)cc1)C2N(O)CC(O)C(O)(C2O)CO
InChi:	InChI=1S/C21H33N3O9/c1-2-3-8-33-20(30)16(17-18(28)21(31,11-25)15(27)10-24(17)32)23-19(29)14(22)9-12-4-6-13(26)7-5-12/h4-7,14-18,25-28,31-32H,2-3,8-11,22H2,1H3,(H,23,29)/t14-,15-,16-,17-,18-,21-/m0/s1
Synonyms:	SB-243545
Definition date:	2001-07-05
Last modified:	2021-03-01
Identifier:	butyl (2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)ethanoate

F17

F17
Name:	N-{[4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)PHENYL]ACETYL}-L-PHENYLALANYL-4-(1,1-DIOXIDO-3-OXO-2,3-DIHYDROISOTHIAZOL-5-YL)-L-PHENYLALANINAMIDE
Formula:	C32 H29 N5 O9 S2
SMILES:	O=C5C=C(c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)N)Cc3ccc(C2=CC(=O)NS2(=O)=O)cc3)Cc4ccccc4)S(=O)(=O)N5
InChi:	InChI=1S/C32H29N5O9S2/c33-31(41)24(14-20-6-10-22(11-7-20)26-17-29(39)36-47(26,43)44)35-32(42)25(15-19-4-2-1-3-5-19)34-28(38)16-21-8-12-23(13-9-21)27-18-30(40)37-48(27,45)46/h1-13,17-18,24-25H,14-16H2,(H2,33,41)(H,34,38)(H,35,42)(H,36,39)(H,37,40)/t24-,25-/m0/s1
Synonyms:	ISOTHIAZOLIDANONE ANALOGUE
Definition date:	2006-05-04
Last modified:	2021-03-01
Identifier:	N-{[4-(1,1-dioxido-3-oxo-2,3-dihydroisothiazol-5-yl)phenyl]acetyl}-L-phenylalanyl-4-(1,1-dioxido-3-oxo-2,3-dihydroisothiazol-5-yl)-L-phenylalaninamide

F20

F20
Name:	N-BENZOYL-L-PHENYLALANYL-4-[(5S)-1,1-DIOXIDO-3-OXOISOTHIAZOLIDIN-5-YL]-L-PHENYLALANINAMIDE
Formula:	C28 H28 N4 O6 S
SMILES:	O=C4NS(=O)(=O)C(c1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)c2ccccc2)Cc3ccccc3)C4
InChi:	InChI=1S/C28H28N4O6S/c29-26(34)22(15-19-11-13-20(14-12-19)24-17-25(33)32-39(24,37)38)30-28(36)23(16-18-7-3-1-4-8-18)31-27(35)21-9-5-2-6-10-21/h1-14,22-24H,15-17H2,(H2,29,34)(H,30,36)(H,31,35)(H,32,33)/t22-,23-,24-/m0/s1
Synonyms:	ISOTHIAZOLIDINONE ANALOG
Definition date:	2006-05-04
Last modified:	2021-03-01
Identifier:	N-(phenylcarbonyl)-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]-L-phenylalaninamide

F2N

F2N
Name:	[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[7,8-DIMETHYL-2,4-DIOXO-5-(3-PHENYLPROPANOYL)-1,3,4,5-TETRAHYDROBENZO[G]PTERIDIN-10(2H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIPHOSPHATE
Formula:	C36 H43 N9 O16 P2
SMILES:	O=C(N2c1cc(c(cc1N(C3=C2C(=O)NC(=O)N3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C)CCc7ccccc7
InChi:	InChI=1S/C36H43N9O16P2/c1-17-10-20-21(11-18(17)2)45(25(48)9-8-19-6-4-3-5-7-19)27-33(41-36(53)42-34(27)52)43(20)12-22(46)28(49)23(47)13-58-62(54,55)61-63(56,57)59-14-24-29(50)30(51)35(60-24)44-16-40-26-31(37)38-15-39-32(26)44/h3-7,10-11,15-16,22-24,28-30,35,46-47,49-51H,8-9,12-14H2,1-2H3,(H,54,55)(H,56,57)(H2,37,38,39)(H2,41,42,52,53)/t22-,23+,24+,28-,29+,30+,35+/m0/s1
Synonyms:	1-HYDRO-5-(3-PHENYLPROPANOYL)-FLAVIN-ADENINE DINUCLEOTIDE
Definition date:	2007-06-07
Last modified:	2021-03-01
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-2,4-dioxo-5-(3-phenylpropanoyl)-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)

GUI

GUI
Name:	5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN-1-YL]PHENYL]-N'-(2-PROPAN-2-YLSULFONYLPHENYL)PYRIMIDINE-2,4-DIAMINE
Formula:	C30 H40 Cl N7 O3 S
SMILES:	O=S(=O)(c1ccccc1Nc2nc(ncc2Cl)Nc3ccc(cc3OC)N5CCC(N4CCN(CC4)C)CC5)C(C)C
InChi:	InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
Synonyms:	4-[1-(4-{[5-CHLORO-4-({2-[(1-METHYLETHYL)SULFONYL]PHENYL}AMINO)PYRIMIDIN-2-YL]AMINO}-3-METHOXYPHENYL)PIPERIDIN-4-YL]-1-METHYLPIPERAZIN-1-IUM
Definition date:	2010-04-08
Last modified:	2021-03-01
Identifier:	5-chloro-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N~4~-{2-[(1-methylethyl)sulfonyl]phenyl}pyrimidine-2,4-diamine

GUS

GUS
Name:	(E)-N-[(5-carbamimidamido-2-hydroxyphenyl)methylidene]-L-alanine
Formula:	C11 H14 N4 O3
SMILES:	C[CH](N=Cc1cc(NC(N)=N)ccc1O)C(O)=O
InChi:	InChI=1S/C11H14N4O3/c1-6(10(17)18)14-5-7-4-8(15-11(12)13)2-3-9(7)16/h2-6,16H,1H3,(H,17,18)(H4,12,13,15)/b14-5+/t6-/m0/s1
Synonyms:	m-guanidinosalicylidene-L-alanine
Definition date:	2009-12-03
Last modified:	2021-03-01
Identifier:	(2S)-2-[(E)-(5-carbamimidamido-2-hydroxy-phenyl)methylideneamino]propanoic acid

H2V

H2V
Name:	S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] aminoethanethioate
Formula:	C13 H26 N3 O8 P S
SMILES:	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CN
InChi:	InChI=1S/C13H26N3O8PS/c1-13(2,8-24-25(21,22)23)11(19)12(20)16-4-3-9(17)15-5-6-26-10(18)7-14/h11,19H,3-8,14H2,1-2H3,(H,15,17)(H,16,20)(H2,21,22,23)/t11-/m1/s1
Synonyms:	S-glycyl-4'-phosphopantetheine
Definition date:	2012-09-21
Last modified:	2021-03-01
Release date:	2013-03-06
Identifier:	S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] aminoethanethioate

5R2

5R2
Name:	2-Methyl-2-propanyl {(2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)carbamoyl]-2-[(3-ethyl-7-methoxy-2-quinoxalinyl)oxy]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclop ropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
Formula:	C37 H50 N6 O9 S
SMILES:	CCc1nc2ccc(OC)cc2nc1O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6CC6)NC(=O)OC(C)(C)C
InChi:	InChI=1S/C37H50N6O9S/c1-6-26-32(39-29-18-23(50-5)14-17-27(29)38-26)51-24-19-30-31(44)41-37(34(46)42-53(48,49)25-15-16-25)20-22(37)12-10-8-7-9-11-13-28(33(45)43(30)21-24)40-35(47)52-36(2,3)4/h10,12,14,17-18,22,24-25,28,30H,6-9,11,13,15-16,19-21H2,1-5H3,(H,40,47)(H,41,44)(H,42,46)/b12-10+/t22-,24+,28-,30-,37+/m0/s1
Synonyms:	MK-5172 P1-P3 macrocyclic analogue
Definition date:	2015-11-12
Last modified:	2021-03-01
Release date:	2016-01-13

H37

H37
Name:	D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-phenylalaninamide
Formula:	C25 H33 Cl N6 O3
SMILES:	ClCC(=O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])N
InChi:	InChI=1S/C25H33ClN6O3/c26-16-22(33)20(12-7-13-30-25(28)29)31-24(35)21(15-18-10-5-2-6-11-18)32-23(34)19(27)14-17-8-3-1-4-9-17/h1-6,8-11,19-21H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30)/t19-,20+,21+/m1/s1
Synonyms:	FFRCK
Definition date:	2010-11-09
Last modified:	2021-03-01
Identifier:	D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-phenylalaninamide

5YB

5YB
Name:	N-(4-carbamimidoylbenzoyl)-beta-alanyl-L-alpha-aspartyl-L-phenylalanine
Formula:	C24 H27 N5 O7
SMILES:	C(c1ccc(C(=N)N)cc1)(=O)NCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O
InChi:	InChI=1S/C24H27N5O7/c25-21(26)15-6-8-16(9-7-15)22(33)27-11-10-19(30)28-17(13-20(31)32)23(34)29-18(24(35)36)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H3,25,26)(H,27,33)(H,28,30)(H,29,34)(H,31,32)(H,35,36)/t17-,18-/m0/s1
Synonyms:	Ro-435054
Definition date:	2016-01-05
Last modified:	2021-03-01
Release date:	2016-02-03
Identifier:	N-(4-carbamimidoylbenzoyl)-beta-alanyl-L-alpha-aspartyl-L-phenylalanine

HS3

HS3
Name:	(2R)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-N-oxo-propanamide
Formula:	C10 H12 N2 O6 S
SMILES:	O=NC(=O)C(NS(=O)(=O)c1ccc(OC)cc1)CO
InChi:	InChI=1S/C10H12N2O6S/c1-18-7-2-4-8(5-3-7)19(16,17)12-9(6-13)10(14)11-15/h2-5,9,12-13H,6H2,1H3/t9-/m1/s1
Synonyms:	(R)-N-(3-hydroxy-1-nitroso-1-oxopropan-2-yl)-4-methoxybenzenesulfonamide
Definition date:	2008-11-04
Last modified:	2021-03-01
Identifier:	N~2~-[(4-methoxyphenyl)sulfonyl]-N-oxo-D-serinamide

HS9

HS9
Name:	N-ALPHA-METHYL-L-HISTIDINAMIDE
Formula:	C7 H12 N4 O
SMILES:	O=C(N)C(NC)Cc1ncnc1
InChi:	InChI=1S/C7H12N4O/c1-9-6(7(8)12)2-5-3-10-4-11-5/h3-4,6,9H,2H2,1H3,(H2,8,12)(H,10,11)/t6-/m0/s1
Synonyms:	N-METHYL-L-HISTIDINAMIDE
Definition date:	2009-09-02
Last modified:	2021-03-01
Identifier:	Nalpha-methyl-L-histidinamide

629

629
Name:	[2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID
Formula:	C17 H25 N3 O9
SMILES:	O=C(O)C(NC(=O)C(N)Cc1ccc(O)cc1)C2N(O)CC(O)C(O)(C2O)CO
InChi:	InChI=1S/C17H25N3O9/c18-10(5-8-1-3-9(22)4-2-8)15(25)19-12(16(26)27)13-14(24)17(28,7-21)11(23)6-20(13)29/h1-4,10-14,21-24,28-29H,5-7,18H2,(H,19,25)(H,26,27)/t10-,11-,12-,13-,14-,17-/m0/s1
Synonyms:	SB-239629
Definition date:	2001-07-05
Last modified:	2021-03-01
Identifier:	(2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)ethanoic acid

HYF

HYF
Name:	4-HYDROXY-5-ISOBUTYRYL-6-METHYL-1,3,7-TRIS-(3-METHYL-BUT-2-ENYL)-6-(4-METHYL-PENT-3-ENYL)-BICYCLO[3.3.1]NON-3-ENE-2,9-DIONE
Formula:	C35 H52 O4
SMILES:	O=C1C2(C(O)=C(C(=O)C1(CC(CC=C(/C)C)C2(C)CCC=C(/C)C)CC=C(/C)C)CC=C(/C)C)C(=O)C(C)C
InChi:	InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33-,34-,35+/m1/s1
Synonyms:	HYPERFORIN
Definition date:	2002-06-25
Last modified:	2021-03-01
Identifier:	(1R,5S,6R,7R)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione

I0X

I0X
Name:	Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-1-(4-tert-butoxybenzyl)-3-diazo-2-oxopropyl]-L-phenylalaninamide
Formula:	C31 H34 N4 O5
SMILES:	O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)C=[N+]=[N-])Cc2ccc(OC(C)(C)C)cc2)Cc3ccccc3
InChi:	InChI=1S/C31H34N4O5/c1-31(2,3)40-25-16-14-23(15-17-25)18-26(28(36)20-33-32)34-29(37)27(19-22-10-6-4-7-11-22)35-30(38)39-21-24-12-8-5-9-13-24/h4-17,20,26-27H,18-19,21H2,1-3H3,(H,34,37)(H,35,38)/t26-,27-/m0/s1
Synonyms:	Z-Phe-Tyr(t-Bu)-diazomethylketone
Definition date:	2010-11-01
Last modified:	2021-03-01
Identifier:	Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-(4-tert-butoxyphenyl)-4-diazo-3-oxobutan-2-yl]-L-phenylalaninamide

I0Y

I0Y
Name:	Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-(4-tert-butoxyphenyl)-4-hydroxy-3-oxobutan-2-yl]-L-phenylalaninamide
Formula:	C31 H36 N2 O6
SMILES:	O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)CO)Cc2ccc(OC(C)(C)C)cc2)Cc3ccccc3
InChi:	InChI=1S/C31H36N2O6/c1-31(2,3)39-25-16-14-23(15-17-25)18-26(28(35)20-34)32-29(36)27(19-22-10-6-4-7-11-22)33-30(37)38-21-24-12-8-5-9-13-24/h4-17,26-27,34H,18-21H2,1-3H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1
Synonyms:	Z-Phe-Tyr(OBut)-COCHO
Definition date:	2010-11-01
Last modified:	2021-03-01
Identifier:	Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-(4-tert-butoxyphenyl)-4-hydroxy-3-oxobutan-2-yl]-L-phenylalaninamide

I12

I12
Name:	N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]-L-ALANYL-L-VALYL-N~1~-((1S)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE
Formula:	C30 H46 N6 O8
SMILES:	O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C=CC(=O)OCC)CC1C(=O)NCC1)CC(C)C)C(C)C)C)c2noc(c2)C
InChi:	InChI=1S/C30H46N6O8/c1-8-43-24(37)10-9-21(15-20-11-12-31-27(20)39)33-28(40)22(13-16(2)3)34-30(42)25(17(4)5)35-26(38)19(7)32-29(41)23-14-18(6)44-36-23/h9-10,14,16-17,19-22,25H,8,11-13,15H2,1-7H3,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)/b10-9+/t19-,20-,21+,22-,25-/m0/s1
Synonyms:	(E)-(S)-4-[(S)-4-METHYL-2-((S)-3-METHYL-2{(S)-2-[(5-METHYL-ISOXAZOLE-3- CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-PENTANOYLAMINO]-5-((S)-2- OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER
Definition date:	2004-08-30
Last modified:	2021-03-01
Identifier:	N-[(5-methylisoxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-[(1S,2E)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}but-2-en-1-yl]-L-leucinamide

N32

N32
Name:	2,4-dihydroxy-3-({3-[(2S,4aS,8S,8aR)-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid
Formula:	C24 H27 N O6
SMILES:	O=C(O)c1c(O)c(c(O)cc1)NC(=O)CCC3(C(=O)C=CC42CCC(/C(=C)C2)CC34)C
InChi:	InChI=1S/C24H27NO6/c1-13-12-24-9-5-14(13)11-17(24)23(2,18(27)6-10-24)8-7-19(28)25-20-16(26)4-3-15(21(20)29)22(30)31/h3-4,6,10,14,17,26,29H,1,5,7-9,11-12H2,2H3,(H,25,28)(H,30,31)/t14-,17-,23-,24+/m0/s1
Synonyms:	Platencin
Definition date:	2009-06-02
Last modified:	2021-03-01
Identifier:	2,4-dihydroxy-3-({3-[(2S,4aS,8S,8aR)-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonaphthalen-8-yl]propanoyl}amino)benzoic acid

N40

N40
Name:	3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-(octylsulfonyl)-L-alaninamide
Formula:	C24 H45 N3 O5 S
SMILES:	C(CCCCCCC)S(NC(CC1CCCCC1)C(NC(CO)CC2CCNC2=O)=O)(=O)=O
InChi:	InChI=1S/C24H45N3O5S/c1-2-3-4-5-6-10-15-33(31,32)27-22(16-19-11-8-7-9-12-19)24(30)26-21(18-28)17-20-13-14-25-23(20)29/h19-22,27-28H,2-18H2,1H3,(H,25,29)(H,26,30)/t20-,21-,22-/m0/s1
Synonyms:	3-cyclohexyl-N~2~-(octylsulfonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide (bound form)
Definition date:	2016-09-12
Last modified:	2021-03-01
Release date:	2016-11-23
Identifier:	3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-(octylsulfonyl)-L-alaninamide

NDE

NDE
Name:	ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) P'-5'-ESTER WITH 3-(AMINOCARBONYL)-4-(1-HYDROXYL-2-OXO-3-PHOSPHONOOXY-PROPYL)-1-BETA-D-RIBOFURANOSYLPYRIDINIUM INNER SALT
Formula:	C24 H32 N7 O20 P3
SMILES:	NC(=O)c1c[n+](ccc1[CH](O)C(=O)CO[P](O)(O)=O)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
InChi:	InChI=1S/C24H32N7O20P3/c25-20-14-22(28-7-27-20)31(8-29-14)24-19(37)17(35)13(50-24)6-48-54(44,45)51-53(42,43)47-5-12-16(34)18(36)23(49-12)30-2-1-9(10(3-30)21(26)38)15(33)11(32)4-46-52(39,40)41/h1-3,7-8,12-13,15-19,23-24,33-37H,4-6H2,(H7-,25,26,27,28,38,39,40,41,42,43,44,45)/t12-,13-,15?,16-,17-,18-,19-,23-,24-/m1/s1
Synonyms:	NAD WITH (1-HYDROXYL-2-OXO-3-PHOSPHONOOXY-PROPANE)
Definition date:	2002-11-11
Last modified:	2021-03-01
Identifier:	[(2R,3S,4R,5R)-5-[3-aminocarbonyl-4-[(1R)-1-hydroxy-2-oxo-3-phosphonooxy-propyl]pyridin-1-ium-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate

4O1

4O1
Name:	N~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}glycinamide
Formula:	C25 H32 Cl N5 O5 S
SMILES:	Clc2ccc1cc(ccc1c2)S(=O)(=O)N(CC(=O)N)C3C(=O)N(CC3)C(C(=O)N4CCCN(C)CC4)C
InChi:	InChI=1S/C25H32ClN5O5S/c1-17(24(33)29-10-3-9-28(2)12-13-29)30-11-8-22(25(30)34)31(16-23(27)32)37(35,36)21-7-5-18-14-20(26)6-4-19(18)15-21/h4-7,14-15,17,22H,3,8-13,16H2,1-2H3,(H2,27,32)/t17-,22-/m0/s1
Synonyms:	GTC000401
Definition date:	2015-02-13
Last modified:	2021-03-01
Release date:	2015-09-30
Identifier:	N~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}glycinamide

EG8

EG8
Name:	N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}-3-(pyridin-3-yl)propan-1-amine
Formula:	C17 H20 N6
SMILES:	n1ccc(nc1n2ccnc2)CCNCCCc3cccnc3
InChi:	InChI=1S/C17H20N6/c1(3-15-4-2-8-19-13-15)7-18-9-5-16-6-10-21-17(22-16)23-12-11-20-14-23/h2,4,6,8,10-14,18H,1,3,5,7,9H2
Synonyms:	N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(pyridin-3-yl)propan-1-amine
Definition date:	2014-10-21
Last modified:	2021-03-01
Release date:	2014-12-24
Identifier:	N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}-3-(pyridin-3-yl)propan-1-amine

4T4

4T4
Name:	(S)-1-(4-chlorophenyl)-7-isopropoxy-6-methoxy-2-(4-(methyl(((1r,4S)-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl)methyl)amino)phenyl)-1,2-dihydroisoquinolin-3(4H)-one
Formula:	C38 H47 Cl N4 O4
SMILES:	CN6CCN(C5CCC(CN(c1ccc(cc1)N3C(c2ccc(Cl)cc2)c4c(CC3=O)cc(c(c4)OC(C)C)OC)C)CC5)CC6=O
InChi:	InChI=1S/C38H47ClN4O4/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3/t26-,31-,38-/m0/s1
Synonyms:	NVP-CGM097
Definition date:	2015-05-21
Last modified:	2021-03-01
Release date:	2015-07-29
Identifier:	(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-(methyl{[trans-4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl}amino)phenyl]-7-(propan-2-yloxy)-1,4-dihydroisoquinolin-3(2H)-one

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