SEQ2FUN

BioLiP

PDB CCD ID: D23
Number of entries in BioLiP: 1
Chemical formula: C19 H19 F3 N4
InChI: InChI=1S/C19H19F3N4/c1-18(2,3)26-16-14-10-12(11-5-4-6-13(23)9-11)7-8-15(14)24-17(25-16)19(20,21)22/h4-10H,23H2,1-3H3,(H,24,25,26)
InChIKey: XQKJVNGGVLHNLA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)(C)Nc1nc(nc2ccc(cc12)c3cccc(N)c3)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(C)(C)Nc1c2cc(ccc2nc(n1)C(F)(F)F)c3cccc(c3)N
ACDLabs 10.04FC(F)(F)c3nc1c(cc(cc1)c2cccc(N)c2)c(n3)NC(C)(C)C
Name:6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE;
DIN-234325
ChEMBL: CHEMBL278894
DrugBank: DB07612
ZINC: ZINC000014945742
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).