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- ChemComp-LWD: ~{N}-quinolin-6-ylbenzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: LWD
NameName: ~{N}-quinolin-6-ylbenzamide

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Chemical information

Composition
Formula: C16H12N2O / Number of atoms: 31 / Formula weight: 248.279 / Formal charge: 0
Others

5qpx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LWD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QPX
History
Create componentMar 15, 2019
Initial releaseApr 29, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385O=C(Nc1ccc2ncccc2c1)c3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)Nc2ccc3c(c2)cccn3

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SMILES CANONICAL

CACTVS 3.385O=C(Nc1ccc2ncccc2c1)c3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)Nc2ccc3c(c2)cccn3

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InChI

InChI 1.03InChI=1S/C16H12N2O/c19-16(12-5-2-1-3-6-12)18-14-8-9-15-13(11-14)7-4-10-17-15/h1-11H,(H,18,19)

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InChIKey

InChI 1.03WQBDHSKBYRWNNN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5qpx:
PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000534a

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