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- ChemComp-76G: 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbu... -

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Basic information

EntryDatabase: PDB chemical components / ID: 76G
NameName: 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide
Synonyms: 4'-fluoro-4,5-dihydroxy-N-[4-(thieno[2,3-c]pyridin-2-yl)butyl][1,1'-biphenyl]-3-carboxamide

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Chemical information

Composition
Formula: C24H21FN2O3S / Number of atoms: 52 / Formula weight: 436.499 / Formal charge: 0
Others

5p92

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 76G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5P92
History
Create componentSep 7, 2016
Initial releaseAug 30, 2017
Modify synonymsMar 13, 2021
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

ACDLabs 12.01N(CCCCc2cc1c(cncc1)s2)C(c3c(c(cc(c3)c4ccc(cc4)F)O)O)=O
CACTVS 3.385Oc1cc(cc(c1O)C(=O)NCCCCc2sc3cnccc3c2)c4ccc(F)cc4
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCc3cc4ccncc4s3)F

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SMILES CANONICAL

CACTVS 3.385Oc1cc(cc(c1O)C(=O)NCCCCc2sc3cnccc3c2)c4ccc(F)cc4
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCc3cc4ccncc4s3)F

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InChI

InChI 1.03InChI=1S/C24H21FN2O3S/c25-18-6-4-15(5-7-18)17-12-20(23(29)21(28)13-17)24(30)27-9-2-1-3-19-11-16-8-10-26-14-22(16)31-19/h4-8,10-14,28-29H,1-3,9H2,(H,27,30)

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InChIKey

InChI 1.03XMHHXGQAUPXIKY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014'-fluoro-4,5-dihydroxy-N-[4-(thieno[2,3-c]pyridin-2-yl)butyl][1,1'-biphenyl]-3-carboxamide
OpenEye OEToolkits 2.0.65-(4-fluorophenyl)-2,3-bis(oxidanyl)-~{N}-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide

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PDB entries

Showing all 1 items

PDB-5p92:
humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[2,3-c]pyridin-2-ylbutyl)benzamide at 1.61A

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