997

1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE

Created:	2004-06-24
Last modified:	2021-03-13

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1 entries where 997 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	81
Chiral Atom Count	5
Bond Count	84
Aromatic Bond Count	12

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Chemical Component Summary
Name	1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE
Synonyms	N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE
Systematic Name (OpenEye OEToolkits)	(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-methylaminopropanoyl]amino]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
Formula	C₃₁ H₄₂ N₄ O₄
Molecular Weight	534.69
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N4C(C(=O)NC2c1ccccc1CCC2)CC(Oc3ccccc3)C4)C(NC(=O)C(NC)C)C(C)(C)C
SMILES	CACTVS	3.341	CN[CH](C)C(=O)N[CH](C(=O)N1C[CH](C[CH]1C(=O)N[CH]2CCCc3ccccc23)Oc4ccccc4)C(C)(C)C
SMILES	OpenEye OEToolkits	1.5.0	CC(C(=O)NC(C(=O)N1CC(CC1C(=O)NC2CCCc3c2cccc3)Oc4ccccc4)C(C)(C)C)NC
Canonical SMILES	CACTVS	3.341	CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]2CCCc3ccccc23)Oc4ccccc4)C(C)(C)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@H](C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]2CCCc3c2cccc3)Oc4ccccc4)C(C)(C)C)NC
InChI	InChI	1.03	InChI=1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1
InChIKey	InChI	1.03	QKPXPZYQPBWDHS-MCJAPYMPSA-N

Drug Info: DrugBank

DrugBank ID	DB04612
Name	N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE
Groups	experimental
Synonyms	N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
E3 ubiquitin-protein ligase XIAP	MTFNSFEGSKTCVPADINKEEEFVEEFNRLKTFANFPSGSPVSASTLARA...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682