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- ChemComp-1B0: N-METHYL-NALPHA-[(2-METHYL-1H-INDOL-3-YL)ACETYL]-N-PHENYL-L-PHENY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1B0
NameName: N-methyl-nalpha-[(2-methyl-1H-indol-3-yl)acetyl]-N-phenyl-L-phenylalaninamide

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Chemical information

Composition
Formula: C27H27N3O2 / Number of atoms: 59 / Formula weight: 425.522 / Formal charge: 0
Others

2xde

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1B0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XDE
History
Create componentApr 30, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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(N(c1ccccc1)C)C(NC(=O)Cc3c2ccccc2nc3C)Cc4ccccc4
CACTVS 3.352CN(C(=O)[CH](Cc1ccccc1)NC(=O)Cc2c(C)[nH]c3ccccc23)c4ccccc4
OpenEye OEToolkits 1.6.1Cc1c(c2ccccc2[nH]1)CC(=O)NC(Cc3ccccc3)C(=O)N(C)c4ccccc4

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SMILES CANONICAL

CACTVS 3.352CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc2c(C)[nH]c3ccccc23)c4ccccc4
OpenEye OEToolkits 1.6.1Cc1c(c2ccccc2[nH]1)CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c4ccccc4

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InChI

InChI 1.03InChI=1S/C27H27N3O2/c1-19-23(22-15-9-10-16-24(22)28-19)18-26(31)29-25(17-20-11-5-3-6-12-20)27(32)30(2)21-13-7-4-8-14-21/h3-16,25,28H,17-18H2,1-2H3,(H,29,31)/t25-/m0/s1

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InChIKey

InChI 1.03ACDFWSNAQWFRRF-VWLOTQADSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-methyl-Nalpha-[(2-methyl-1H-indol-3-yl)acetyl]-N-phenyl-L-phenylalaninamide
OpenEye OEToolkits 1.6.1(2S)-N-methyl-2-[2-(2-methyl-1H-indol-3-yl)ethanoylamino]-N,3-diphenyl-propanamide

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