998

N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE

Created:	2004-06-22
Last modified:	2020-06-05

Find Related PDB Entry
1 entries where 998 is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	70
Chiral Atom Count	4
Bond Count	72
Aromatic Bond Count	6

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE
Synonyms	1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE
Systematic Name (OpenEye OEToolkits)	(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-methylaminopropanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
Formula	C₂₅ H₃₈ N₄ O₃
Molecular Weight	442.594
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC2c1ccccc1CCC2)C3N(C(=O)C(NC(=O)C(NC)C)C(C)(C)C)CCC3
SMILES	CACTVS	3.341	CN[CH](C)C(=O)N[CH](C(=O)N1CCC[CH]1C(=O)N[CH]2CCCc3ccccc23)C(C)(C)C
SMILES	OpenEye OEToolkits	1.5.0	CC(C(=O)NC(C(=O)N1CCCC1C(=O)NC2CCCc3c2cccc3)C(C)(C)C)NC
Canonical SMILES	CACTVS	3.341	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]2CCCc3ccccc23)C(C)(C)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]2CCCc3c2cccc3)C(C)(C)C)NC
InChI	InChI	1.03	InChI=1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19+,20-,21+/m0/s1
InChIKey	InChI	1.03	JUJIMRZGUBTJRV-NASSWSRMSA-N

Drug Info: DrugBank

DrugBank ID	DB02628
Name	1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide
Groups	experimental
Synonyms	1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide

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