BioLiP

PDB

BioLiP

PDB CCD ID:

A1IHD

Number of entries in BioLiP:

Chemical formula:

C22 H20 Cl F N4 O3

InChI:

InChI=1S/C22H20ClFN4O3/c1-3-21(29)28-7-6-14(11-28)31-20-9-15-18(10-19(20)30-2)25-12-26-22(15)27-13-4-5-17(24)16(23)8-13/h3-5,8-10,12,14H,1,6-7,11H2,2H3,(H,25,26,27)/t14-/m1/s1

InChIKey:

RRYVMXZRMQEAHZ-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc2c(cc1OC3CCN(C3)C(=O)C=C)c(ncn2)Nc4ccc(c(c4)Cl)F
CACTVS 3.385	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O[CH]4CCN(C4)C(=O)C=C
OpenEye OEToolkits 2.0.7	COc1cc2c(cc1O[C@@H]3CCN(C3)C(=O)C=C)c(ncn2)Nc4ccc(c(c4)Cl)F
CACTVS 3.385	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O[C@@H]4CCN(C4)C(=O)C=C

Name:

1-[(3~{R})-3-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

ChEMBL:

CHEMBL3943577

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).