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BioLiP

PDB CCD ID: 1O0
Number of entries in BioLiP: 2
Chemical formula: C27 H15 F6 N3 O2
InChI: InChI=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
InChIKey: ULKGPNQNDBRKMD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4cccc(c5ccccn5)c4C(F)(F)F)ccc23)c(F)c1
ACDLabs 12.01FC(F)(F)c5c(c1ncccc1)cccc5Oc4ccc2c(C(=O)N=CN2Cc3c(F)cc(F)cc3F)c4
OpenEye OEToolkits 1.7.6c1ccnc(c1)c2cccc(c2C(F)(F)F)Oc3ccc4c(c3)C(=O)N=CN4Cc5c(cc(cc5F)F)F
Name:6-[3-(pyridin-2-yl)-2-(trifluoromethyl)phenoxy]-1-(2,4,6-trifluorobenzyl)quinazolin-4(1H)-one
ChEMBL: CHEMBL3121229
ZINC: ZINC000098207997
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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