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SummaryGeometryRelated PDB entries

1O0

Summary
Name:6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one
Formula:C27 H15 F6 N3 O2
Formal charge:0
Formula weight:527.417 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one
OpenEye OEToolkits1.7.66-[3-pyridin-2-yl-2-(trifluoromethyl)phenoxy]-1-[[2,4,6-tris(fluoranyl)phenyl]methyl]quinazolin-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c5c(c1ncccc1)cccc5Oc4ccc2c(C(=O)N=CN2Cc3c(F)cc(F)cc3F)c4
InChIInChI1.03InChI=1S/C27H15F6N3O2/c28-15-10-20(29)19(21(30)11-15)13-36-14-35-26(37)18-12-16(7-8-23(18)36)38-24-6-3-4-17(25(24)27(31,32)33)22-5-1-2-9-34-22/h1-12,14H,13H2
InChIKeyInChI1.03ULKGPNQNDBRKMD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4cccc(c5ccccn5)c4C(F)(F)F)ccc23)c(F)c1
SMILESCACTVS3.370Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4cccc(c5ccccn5)c4C(F)(F)F)ccc23)c(F)c1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccnc(c1)c2cccc(c2C(F)(F)F)Oc3ccc4c(c3)C(=O)N=CN4Cc5c(cc(cc5F)F)F
SMILESOpenEye OEToolkits1.7.6c1ccnc(c1)c2cccc(c2C(F)(F)F)Oc3ccc4c(c3)C(=O)N=CN4Cc5c(cc(cc5F)F)F

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PDB entries from 2026-02-04

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