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- ChemComp-77S: N-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 77S
NameName: N-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide

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Chemical information

Composition
Formula: C24H21FN4O3 / Number of atoms: 53 / Formula weight: 432.447 / Formal charge: 0
Others

5p9e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 77S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5P9E
History
Create componentSep 8, 2016
Initial releaseAug 30, 2017
External linksUniChem / ChemSpider / 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

ACDLabs 12.01c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCCc3nnc(n3)Cc4ccccc4)O)O
CACTVS 3.385Oc1cc(cc(c1O)C(=O)NCCc2[nH]nc(Cc3ccccc3)n2)c4ccc(F)cc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cc2nc([nH]n2)CCNC(=O)c3cc(cc(c3O)O)c4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.385Oc1cc(cc(c1O)C(=O)NCCc2[nH]nc(Cc3ccccc3)n2)c4ccc(F)cc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cc2nc([nH]n2)CCNC(=O)c3cc(cc(c3O)O)c4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C24H21FN4O3/c25-18-8-6-16(7-9-18)17-13-19(23(31)20(30)14-17)24(32)26-11-10-21-27-22(29-28-21)12-15-4-2-1-3-5-15/h1-9,13-14,30-31H,10-12H2,(H,26,32)(H,27,28,29)

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InChIKey

InChI 1.03XLPJSCUSQUKSJT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)ethyl]-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide
OpenEye OEToolkits 1.7.65-(4-fluorophenyl)-2,3-bis(oxidanyl)-N-[2-[3-(phenylmethyl)-1H-1,2,4-triazol-5-yl]ethyl]benzamide

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PDB entries

Showing all 1 items

PDB-5p9e:
rat catechol O-methyltransferase in complex with N-[2-(5-benzyl-1H-1,2,4-triazol-3-yl)ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.50A

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