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- ChemComp-998: N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL... -

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Basic information

EntryDatabase: PDB chemical components / ID: 998
NameName: 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

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Chemical information

Composition
Formula: C25H38N4O3 / Number of atoms: 70 / Formula weight: 442.594 / Formal charge: 0
Others

1tfq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 998 / Model coordinates PDB-ID: 1TFQ
History
Create componentJun 22, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(NC2c1ccccc1CCC2)C3N(C(=O)C(NC(=O)C(NC)C)C(C)(C)C)CCC3
CACTVS 3.341CN[CH](C)C(=O)N[CH](C(=O)N1CCC[CH]1C(=O)N[CH]2CCCc3ccccc23)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C(=O)NC(C(=O)N1CCCC1C(=O)NC2CCCc3c2cccc3)C(C)(C)C)NC

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SMILES CANONICAL

CACTVS 3.341CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]2CCCc3ccccc23)C(C)(C)C
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]2CCCc3c2cccc3)C(C)(C)C)NC

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03JUJIMRZGUBTJRV-NASSWSRMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-methyl-L-alanyl-3-methyl-L-valyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide
OpenEye OEToolkits 1.5.0(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-methylaminopropanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1tfq:
NMR Structure of an Antagonists of the XIAP-Caspase-9 Interaction Complexed to the BIR3 domain of XIAP

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