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- ChemComp-75Z: N-[2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl]-5-(4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 75Z
NameName: N-[2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Synonyms: N-{2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl}-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide

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Chemical information

Composition
Formula: C24H19FN6O3 / Number of atoms: 53 / Formula weight: 458.444 / Formal charge: 0
Others

5p8x

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5P8X
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 12.01c4(cc(C(NCCc3nc(c1ccc2c(c1)ncn2)nn3)=O)c(O)c(c4)O)c5ccc(cc5)F
CACTVS 3.385Oc1cc(cc(c1O)C(=O)NCCc2[nH]c(nn2)c3ccc4[nH]cnc4c3)c5ccc(F)cc5
OpenEye OEToolkits 2.0.5c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCc3[nH]c(nn3)c4ccc5c(c4)nc[nH]5)F

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SMILES CANONICAL

CACTVS 3.385Oc1cc(cc(c1O)C(=O)NCCc2[nH]c(nn2)c3ccc4[nH]cnc4c3)c5ccc(F)cc5
OpenEye OEToolkits 2.0.5c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCc3[nH]c(nn3)c4ccc5c(c4)nc[nH]5)F

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InChI

InChI 1.03InChI=1S/C24H19FN6O3/c25-16-4-1-13(2-5-16)15-9-17(22(33)20(32)11-15)24(34)26-8-7-21-29-23(31-30-21)14-3-6-18-19(10-14)28-12-27-18/h1-6,9-12,32-33H,7-8H2,(H,26,34)(H,27,28)(H,29,30,31)

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InChIKey

InChI 1.03JTVOGMMEJFMJHA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl}-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide
OpenEye OEToolkits 2.0.5~{N}-[2-[5-(1~{H}-benzimidazol-5-yl)-4~{H}-1,2,4-triazol-3-yl]ethyl]-5-(4-fluorophenyl)-2,3-bis(oxidanyl)benzamide

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PDB entries

Showing all 1 items

PDB-5p8x:
humanized rat catechol O-methyltransferase in complex with N-[2-[5-(1H-benzimidazol-5-yl)-4H-1,2,4-triazol-3-yl]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide at 1.31A

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