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- ChemComp-8E6: 6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1~{H}... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8E6
NameName: 6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide

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Chemical information

Composition
Formula: C15H13FN4OS / Number of atoms: 35 / Formula weight: 316.353 / Formal charge: 0
Others

5xst

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8000000 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XST
History
Create componentJun 20, 2017
Initial releaseApr 25, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385NC(=O)c1cc(F)cc2[nH]c(nc12)c3sc4CCNCc4c3
OpenEye OEToolkits 2.0.6c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(s3)CCNC4)F

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1cc(F)cc2[nH]c(nc12)c3sc4CCNCc4c3
OpenEye OEToolkits 2.0.6c1c(cc2c(c1C(=O)N)nc([nH]2)c3cc4c(s3)CCNC4)F

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InChI

InChI 1.03InChI=1S/C15H13FN4OS/c16-8-4-9(14(17)21)13-10(5-8)19-15(20-13)12-3-7-6-18-2-1-11(7)22-12/h3-5,18H,1-2,6H2,(H2,17,21)(H,19,20)

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InChIKey

InChI 1.03RVBDGUXYQPDTTD-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.66-fluoranyl-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide

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PDB entries

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PDB-5xst:
novel orally efficacious inhibitors complexed with PARP1

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