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- ChemComp-AWG: ~{N}2-(1~{H}-benzimidazol-2-yl)benzene-1,2-diamine -

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Basic information

EntryDatabase: PDB chemical components / ID: AWG
NameName: ~{N}2-(1~{H}-benzimidazol-2-yl)benzene-1,2-diamine

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Chemical information

Composition
Formula: C13H12N4 / Number of atoms: 29 / Formula weight: 224.261 / Formal charge: 0
Others

5q1n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AWG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Q1N
History
Create componentJul 28, 2017
Initial releaseAug 8, 2018
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

CACTVS 3.385Nc1ccccc1Nc2[nH]c3ccccc3n2
OpenEye OEToolkits 2.0.6c1ccc(c(c1)N)Nc2[nH]c3ccccc3n2

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SMILES CANONICAL

CACTVS 3.385Nc1ccccc1Nc2[nH]c3ccccc3n2
OpenEye OEToolkits 2.0.6c1ccc(c(c1)N)Nc2[nH]c3ccccc3n2

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InChI

InChI 1.03InChI=1S/C13H12N4/c14-9-5-1-2-6-10(9)15-13-16-11-7-3-4-8-12(11)17-13/h1-8H,14H2,(H2,15,16,17)

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InChIKey

InChI 1.03ZZDGNBWCSPZNRU-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6~{N}2-(1~{H}-benzimidazol-2-yl)benzene-1,2-diamine

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PDB entries

Showing all 3 items

PDB-5q1n:
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A in complex with FMOPL000295a

PDB-5qdf:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000295a

PDB-5qpe:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000295a

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