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- ChemComp-7JP: 6-(4-fluorophenyl)-8-oxidanyl-3-(5-pyrrolo[3,2-c]pyridin-1-ylpent... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7JP
NameName: 6-(4-fluorophenyl)-8-oxidanyl-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one
Synonyms: 6-(4-fluorophenyl)-8-hydroxy-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one

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Chemical information

Composition
Formula: C26H23FN4O2 / Number of atoms: 56 / Formula weight: 442.485 / Formal charge: 0
Others

5p9y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7JP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5P9Y
History
Create componentNov 2, 2016
Initial releaseNov 22, 2017
Modify synonymsJun 5, 2020
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

CACTVS 3.385Oc1cc(cc2C(=O)N(CCCCCn3ccc4cnccc34)C=Nc12)c5ccc(F)cc5
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc3c(c(c2)O)N=CN(C3=O)CCCCCn4ccc5c4ccnc5)F

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SMILES CANONICAL

CACTVS 3.385Oc1cc(cc2C(=O)N(CCCCCn3ccc4cnccc34)C=Nc12)c5ccc(F)cc5
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc3c(c(c2)O)N=CN(C3=O)CCCCCn4ccc5c4ccnc5)F

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InChI

InChI 1.03InChI=1S/C26H23FN4O2/c27-21-6-4-18(5-7-21)20-14-22-25(24(32)15-20)29-17-31(26(22)33)12-3-1-2-11-30-13-9-19-16-28-10-8-23(19)30/h4-10,13-17,32H,1-3,11-12H2

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InChIKey

InChI 1.03GPNCJRAIQDHNTC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5p9y:
humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one

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