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- ChemComp-JRT: 2-(benzimidazol-1-yl)-~{N}-(2-phenylethyl)ethanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: JRT
NameName: 2-(benzimidazol-1-yl)-~{N}-(2-phenylethyl)ethanamide

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Chemical information

Composition
Formula: C17H17N3O / Number of atoms: 38 / Formula weight: 279.336 / Formal charge: 0
Others

6r4a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JRT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R4A
History
Create componentMar 22, 2019
Initial releaseMay 8, 2019
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O=C(Cn1cnc2ccccc12)NCCc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCNC(=O)Cn2cnc3c2cccc3

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SMILES CANONICAL

CACTVS 3.385O=C(Cn1cnc2ccccc12)NCCc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCNC(=O)Cn2cnc3c2cccc3

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InChI

InChI 1.03InChI=1S/C17H17N3O/c21-17(18-11-10-14-6-2-1-3-7-14)12-20-13-19-15-8-4-5-9-16(15)20/h1-9,13H,10-12H2,(H,18,21)

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InChIKey

InChI 1.03CAHHWKPTYNNMOV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6r4a:
Aurora-A in complex with shape-diverse fragment 55

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