BioLiP

PDB

BioLiP

PDB CCD ID:

A1CQ2

Number of entries in BioLiP:

Chemical formula:

C21 H20 Cl F3 N6 O

InChI:

InChI=1S/C21H20ClF3N6O/c1-2-18(32)30-5-7-31(8-6-30)20-13-9-15(22)12(10-16(13)27-11-28-20)19-14(21(23,24)25)3-4-17(26)29-19/h3-4,9-11H,2,5-8H2,1H3,(H2,26,29)

InChIKey:

HYVDIXYPGCIEBX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N1CCN(CC1)c2ncnc3cc(c(Cl)cc23)c4nc(N)ccc4C(F)(F)F
ACDLabs 14.52	O=C(CC)N1CCN(CC1)c1ncnc2cc(c3nc(N)ccc3C(F)(F)F)c(Cl)cc12
OpenEye OEToolkits 3.1.0.0	CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(ccc(n4)N)C(F)(F)F)Cl

Name:

1-(4-{(7M)-7-[6-amino-3-(trifluoromethyl)pyridin-2-yl]-6-chloroquinazolin-4-yl}piperazin-1-yl)propan-1-one

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).