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- ChemComp-763: 5-(4-fluorophenyl)-2,3-dihydroxy-N-[3-(pyrrolo[3,2-c]pyridin-1-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 763
NameName: 5-(4-fluorophenyl)-2,3-dihydroxy-N-[3-(pyrrolo[3,2-c]pyridin-1-ylmethoxy)propyl]benzamide
Synonyms: 4'-fluoro-4,5-dihydroxy-N-{3-[(1H-pyrrolo[3,2-c]pyridin-1-yl)methoxy]propyl}[1,1'-biphenyl]-3-carboxamide

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Chemical information

Composition
Formula: C24H22FN3O4 / Number of atoms: 54 / Formula weight: 435.448 / Formal charge: 0
Others

5p8y

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5P8Y
History
Create componentSep 2, 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 12.01c3c(C(NCCCOCn1c2c(cc1)cncc2)=O)c(O)c(O)cc3c4ccc(cc4)F
CACTVS 3.385Oc1cc(cc(C(=O)NCCCOCn2ccc3cnccc23)c1O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.5c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCOCn3ccc4c3ccnc4)F

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SMILES CANONICAL

CACTVS 3.385Oc1cc(cc(C(=O)NCCCOCn2ccc3cnccc23)c1O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.5c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCOCn3ccc4c3ccnc4)F

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InChI

InChI 1.03InChI=1S/C24H22FN3O4/c25-19-4-2-16(3-5-19)18-12-20(23(30)22(29)13-18)24(31)27-8-1-11-32-15-28-10-7-17-14-26-9-6-21(17)28/h2-7,9-10,12-14,29-30H,1,8,11,15H2,(H,27,31)

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InChIKey

InChI 1.03RWYTVUVWQHASIX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014'-fluoro-4,5-dihydroxy-N-{3-[(1H-pyrrolo[3,2-c]pyridin-1-yl)methoxy]propyl}[1,1'-biphenyl]-3-carboxamide
OpenEye OEToolkits 2.0.55-(4-fluorophenyl)-2,3-bis(oxidanyl)-~{N}-[3-(pyrrolo[3,2-c]pyridin-1-ylmethoxy)propyl]benzamide

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PDB entries

Showing all 1 items

PDB-5p8y:
humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[3-(pyrrolo[3,2-c]pyridin-1-ylmethoxy)propyl]benzamide at 1.42A

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