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- ChemComp-PJM: N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: PJM
NameName: N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide

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Chemical information

Composition
Formula: C36H23ClF3N7O2 / Number of atoms: 72 / Formula weight: 678.062 / Formal charge: 0
Others

6q2t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PJM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q2T
History
Create componentAug 9, 2019
Initial releaseNov 13, 2019
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 12.01c1(ncncc1F)c2cc(F)cc(c2)c3oc(nn3)c4ccc(cc4)C(=O)NC(Cn5ccnc5)c6c(Cl)cc(cc6)c7ccc(F)cc7
CACTVS 3.385Fc1ccc(cc1)c2ccc([CH](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc(nn5)c6cc(F)cc(c6)c7ncncc7F)c(Cl)c2
OpenEye OEToolkits 2.0.7c1cc(ccc1c2nnc(o2)c3cc(cc(c3)F)c4c(cncn4)F)C(=O)NC(Cn5ccnc5)c6ccc(cc6Cl)c7ccc(cc7)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(cc1)c2ccc([C@H](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc(nn5)c6cc(F)cc(c6)c7ncncc7F)c(Cl)c2
OpenEye OEToolkits 2.0.7c1cc(ccc1c2nnc(o2)c3cc(cc(c3)F)c4c(cncn4)F)C(=O)N[C@@H](Cn5ccnc5)c6ccc(cc6Cl)c7ccc(cc7)F

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InChI

InChI 1.03InChI=1S/C36H23ClF3N7O2/c37-30-16-24(21-5-8-27(38)9-6-21)7-10-29(30)32(18-47-12-11-41-20-47)44-34(48)22-1-3-23(4-2-22)35-45-46-36(49-35)26-13-25(14-28(39)15-26)33-31(40)17-42-19-43-33/h1-17,19-20,32H,18H2,(H,44,48)/t32-/m0/s1

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InChIKey

InChI 1.03ZSDQWZVUVIKSDR-YTTGMZPUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide
OpenEye OEToolkits 2.0.7~{N}-[(1~{R})-1-[2-chloranyl-4-(4-fluorophenyl)phenyl]-2-imidazol-1-yl-ethyl]-4-[5-[3-fluoranyl-5-(5-fluoranylpyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide

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PDB entries

Showing all 1 items

PDB-6q2t:
Human sterol 14a-demethylase (CYP51) in complex with the functionally irreversible inhibitor (R)-N-(1-(3-chloro-4'-fluoro-[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl)-1,3,4-oxadiazol-2-yl)benzamide

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