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- ChemComp-RYM: 4-(benzimidazol-1-ylmethyl)benzenecarbonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: RYM
NameName: 4-(benzimidazol-1-ylmethyl)benzenecarbonitrile

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Chemical information

Composition
Formula: C15H11N3 / Number of atoms: 29 / Formula weight: 233.268 / Formal charge: 0
Others

5r54

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RYM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5R54
History
Create componentMar 2, 2020
Initial releaseJul 1, 2020
External linksUniChem / ChemSpider / Nikkaji / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385N#Cc1ccc(Cn2cnc3ccccc23)cc1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)ncn2Cc3ccc(cc3)C#N

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SMILES CANONICAL

CACTVS 3.385N#Cc1ccc(Cn2cnc3ccccc23)cc1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)ncn2Cc3ccc(cc3)C#N

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InChI

InChI 1.03InChI=1S/C15H11N3/c16-9-12-5-7-13(8-6-12)10-18-11-17-14-3-1-2-4-15(14)18/h1-8,11H,10H2

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InChIKey

InChI 1.03KZMYEQMVROHICO-UHFFFAOYSA-N

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PDB entries

Showing all 5 items

PDB-5r54:
PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13582a

PDB-5rme:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z26333434

PDB-7b8f:
Notum-Fragment 154

PDB-7h7a:
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z26333434 (CHIKV_MacB-x0620)

PDB-7qu3:
X-ray structure of FAD domain of NqrF of Pseudomonas aeruginosa

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