SEQ2FUN

BioLiP

PDB CCD ID: 2GU
Number of entries in BioLiP: 2
Chemical formula: C26 H22 F N5 O2
InChI: InChI=1S/C26H22FN5O2/c1-26(2)12-23(33)31-22-11-17(5-6-19(22)26)30-24(34)18-10-15(3-7-20(18)27)14-4-8-21-16(9-14)13-29-25(28)32-21/h3-11,13H,12H2,1-2H3,(H,30,34)(H,31,33)(H2,28,29,32)
InChIKey: CPSBEKUNRLHZKJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)CC(=O)Nc2cc(NC(=O)c3cc(ccc3F)c4ccc5nc(N)ncc5c4)ccc12
OpenEye OEToolkits 1.7.6CC1(CC(=O)Nc2c1ccc(c2)NC(=O)c3cc(ccc3F)c4ccc5c(c4)cnc(n5)N)C
ACDLabs 12.01Fc3ccc(c2cc1cnc(nc1cc2)N)cc3C(=O)Nc4ccc5c(c4)NC(=O)CC5(C)C
Name:5-(2-aminoquinazolin-6-yl)-N-(4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)-2-fluorobenzamide
ChEMBL: CHEMBL3099719
ZINC: ZINC000095921045
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).