BioLiP

PDB

BioLiP

PDB CCD ID:

S3Z

Number of entries in BioLiP:

Chemical formula:

C20 H21 F3 N4 O2

InChI:

InChI=1S/C20H21F3N4O2/c1-10(12-5-13(20(21,22)23)7-14(24)6-12)25-19-15-8-17(28-3)18(29-4)9-16(15)26-11(2)27-19/h5-10H,24H2,1-4H3,(H,25,26,27)/t10-/m1/s1

InChIKey:

UCSYKUAZQWUWGJ-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1nc2cc(c(cc2c(n1)NC(C)c3cc(cc(c3)N)C(F)(F)F)OC)OC
CACTVS 3.385	COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(c3)C(F)(F)F)c2cc1OC
CACTVS 3.385	COc1cc2nc(C)nc(N[CH](C)c3cc(N)cc(c3)C(F)(F)F)c2cc1OC
OpenEye OEToolkits 2.0.7	Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cc(cc(c3)N)C(F)(F)F)OC)OC

Name:

~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine

ChEMBL:

CHEMBL5088924

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).