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- ChemComp-W0A: N-[(1H-benzimidazol-2-yl)methyl]butanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: W0A
NameName: N-[(1H-benzimidazol-2-yl)methyl]butanamide

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Chemical information

Composition
Formula: C12H15N3O / Number of atoms: 31 / Formula weight: 217.267 / Formal charge: 0
Others

5rqd
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: W0A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RQD
History
Create componentSep 24, 2020
Initial releaseJan 13, 2021
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01n1c(CNC(=O)CCC)nc2c1cccc2
CACTVS 3.385CCCC(=O)NCc1[nH]c2ccccc2n1
OpenEye OEToolkits 2.0.7CCCC(=O)NCc1[nH]c2ccccc2n1

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SMILES CANONICAL

CACTVS 3.385CCCC(=O)NCc1[nH]c2ccccc2n1
OpenEye OEToolkits 2.0.7CCCC(=O)NCc1[nH]c2ccccc2n1

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InChI

InChI 1.03InChI=1S/C12H15N3O/c1-2-5-12(16)13-8-11-14-9-6-3-4-7-10(9)15-11/h3-4,6-7H,2,5,8H2,1H3,(H,13,16)(H,14,15)

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InChIKey

InChI 1.03MXDONONSXPZRMO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1H-benzimidazol-2-yl)methyl]butanamide
OpenEye OEToolkits 2.0.7~{N}-(1~{H}-benzimidazol-2-ylmethyl)butanamide

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PDB entries

Showing all 4 items

PDB-14wf:
Crystal Structure of FtsZ with Z26781952

PDB-5s2q:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z26781952

PDB-5s5y:
Tubulin-Z26781952-complex

PDB-7got:
PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z26781952

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