BioLiP

PDB

BioLiP

PDB CCD ID:

40M

Number of entries in BioLiP:

Chemical formula:

C26 H24 Cl2 N4 O3

InChI:

InChI=1S/C26H24Cl2N4O3/c1-5-21(33)30-18-8-6-7-14(2)25(18)32-26-29-13-16-11-15(9-10-17(16)31-26)22-23(27)19(34-3)12-20(35-4)24(22)28/h6-13H,5H2,1-4H3,(H,30,33)(H,29,31,32)

InChIKey:

RZCMOTRUCYNDLA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC(=O)Nc1cccc(c1Nc2ncc3cc(ccc3n2)c4c(c(cc(c4Cl)OC)OC)Cl)C
ACDLabs 12.01	O=C(Nc1c(c(ccc1)C)Nc3ncc2cc(ccc2n3)c4c(c(cc(c4Cl)OC)OC)Cl)CC
CACTVS 3.385	CCC(=O)Nc1cccc(C)c1Nc2ncc3cc(ccc3n2)c4c(Cl)c(OC)cc(OC)c4Cl

Name:

N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)propanamide;
BLU9931 bound form

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).