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- ChemComp-3VQ: 5-(pyridin-2-yl)thiophene-2-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 3VQ
NameName: 5-(pyridin-2-yl)thiophene-2-carboxamide

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Chemical information

Composition
Formula: C10H8N2OS / Number of atoms: 22 / Formula weight: 204.248 / Formal charge: 0
Others

4wya

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3VQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WYA
History
Create componentNov 18, 2014
Initial releaseJul 15, 2015
External linksUniChem / ChemSpider / Brenda / ChEMBL / CompTox / 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

ACDLabs 12.01O=C(c2sc(c1ncccc1)cc2)N
CACTVS 3.385NC(=O)c1sc(cc1)c2ccccn2
OpenEye OEToolkits 1.9.2c1ccnc(c1)c2ccc(s2)C(=O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1sc(cc1)c2ccccn2
OpenEye OEToolkits 1.9.2c1ccnc(c1)c2ccc(s2)C(=O)N

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InChI

InChI 1.03InChI=1S/C10H8N2OS/c11-10(13)9-5-4-8(14-9)7-3-1-2-6-12-7/h1-6H,(H2,11,13)

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InChIKey

InChI 1.03BPSZHKPVINNIBN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(pyridin-2-yl)thiophene-2-carboxamide
OpenEye OEToolkits 1.9.25-pyridin-2-ylthiophene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4wya:
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a fragment hit

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