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BioLiP Library

PDB CCD ID: 1NW
Number of entries in BioLiP: 2
Chemical formula: C28 H16 F6 N4 O3
InChI: InChI=1S/C28H16F6N4O3/c29-15-9-21(30)20(22(31)10-15)13-38-14-36-26(39)19-11-17(6-7-23(19)38)41-24-5-1-4-18(25(24)28(32,33)34)27(40)37-16-3-2-8-35-12-16/h1-12,14H,13H2,(H,37,40)
InChIKey: CIHFVIXMEBGFHF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c5c(C(=O)Nc1cccnc1)cccc5Oc4ccc2c(C(=O)N=CN2Cc3c(F)cc(F)cc3F)c4
CACTVS 3.370Fc1cc(F)c(CN2C=NC(=O)c3cc(Oc4cccc(C(=O)Nc5cccnc5)c4C(F)(F)F)ccc23)c(F)c1
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)Oc2ccc3c(c2)C(=O)N=CN3Cc4c(cc(cc4F)F)F)C(F)(F)F)C(=O)Nc5cccnc5
Name:3-{[4-oxo-1-(2,4,6-trifluorobenzyl)-1,4-dihydroquinazolin-6-yl]oxy}-N-(pyridin-3-yl)-2-(trifluoromethyl)benzamide
ChEMBL: CHEMBL3121219
ZINC: ZINC000098207995
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)(download the PDF file).
  • 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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