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- ChemComp-7PW: N-[(1R)-2-(1H-imidazol-1-yl)-1-(3,4',5-trifluoro[1,1'-biphenyl]-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7PW
NameName: N-[(1R)-2-(1H-imidazol-1-yl)-1-(3,4',5-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide

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Chemical information

Composition
Formula: C32H22F3N5O2 / Number of atoms: 64 / Formula weight: 565.545 / Formal charge: 0
Others

7rtq

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7PW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RTQ
History
Create componentAug 17, 2021
Initial releaseNov 24, 2021
External linksUniChem / ChemSpider / BindingDB / 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 12.01Fc1ccc(cc1)c1cc(F)c(c(F)c1)C(Cn1ccnc1)NC(=O)c1ccc(cc1)c1nnc(o1)c1ccccc1
CACTVS 3.385Fc1ccc(cc1)c2cc(F)c([CH](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc(nn5)c6ccccc6)c(F)c2
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)NC(Cn4ccnc4)c5c(cc(cc5F)c6ccc(cc6)F)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(cc1)c2cc(F)c([C@H](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc(nn5)c6ccccc6)c(F)c2
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)N[C@@H](Cn4ccnc4)c5c(cc(cc5F)c6ccc(cc6)F)F

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InChI

InChI 1.03InChI=1S/C32H22F3N5O2/c33-25-12-10-20(11-13-25)24-16-26(34)29(27(35)17-24)28(18-40-15-14-36-19-40)37-30(41)21-6-8-23(9-7-21)32-39-38-31(42-32)22-4-2-1-3-5-22/h1-17,19,28H,18H2,(H,37,41)/t28-/m0/s1

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InChIKey

InChI 1.03VZHXYQRJRDRVFA-NDEPHWFRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R)-2-(1H-imidazol-1-yl)-1-(3,4',5-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
OpenEye OEToolkits 2.0.7~{N}-[(1~{R})-1-[2,6-bis(fluoranyl)-4-(4-fluorophenyl)phenyl]-2-imidazol-1-yl-ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide

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PDB entries

Showing all 1 items

PDB-7rtq:
Sterol 14alpha demethylase (CYP51) from Naegleria fowleri in complex with an inhibitor R)-N-(1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide

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