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BioLiP

PDB CCD ID: 3Z1
Number of entries in BioLiP: 1
Chemical formula: C25 H22 F3 N5 O2
InChI: InChI=1S/C25H22F3N5O2/c1-13-4-7-17(23(34)32-16-6-9-20(35-3)18(11-16)25(26,27)28)22(29)21(13)14-5-8-19-15(10-14)12-31-24(30-2)33-19/h4-12H,29H2,1-3H3,(H,32,34)(H,30,31,33)
InChIKey: NYVUSSXLPQHLMH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1c2ccc3c(c2)cnc(n3)NC)N)C(=O)Nc4ccc(c(c4)C(F)(F)F)OC
CACTVS 3.385CNc1ncc2cc(ccc2n1)c3c(C)ccc(c3N)C(=O)Nc4ccc(OC)c(c4)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(ccc1OC)NC(=O)c4ccc(c(c3cc2c(nc(nc2)NC)cc3)c4N)C
Name:2-amino-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
ChEMBL: CHEMBL3407847
ZINC: ZINC000223062923
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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