BioLiP

PDB

BioLiP

PDB CCD ID:

81C

Number of entries in BioLiP:

Chemical formula:

C29 H36 Cl N7 O4 S

InChI:

InChI=1S/C29H36ClN7O4S/c1-6-27(38)32-22-16-23(25(41-5)17-24(22)37-14-12-36(7-2)13-15-37)34-29-31-18-20(30)28(35-29)33-21-10-8-9-11-26(21)42(39,40)19(3)4/h6,8-11,16-19H,1,7,12-15H2,2-5H3,(H,32,38)(H2,31,33,34,35)

InChIKey:

ISCOXTRBFQCVIH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCN1CCN(CC1)c2cc(c(cc2NC(=O)C=C)Nc3ncc(c(n3)Nc4ccccc4S(=O)(=O)C(C)C)Cl)OC
CACTVS 3.385	CCN1CCN(CC1)c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4[S](=O)(=O)C(C)C)n3)cc2NC(=O)C=C

Name:

N-[5-[[5-chloranyl-4-[(2-propan-2-ylsulfonylphenyl)amino]pyrimidin-2-yl]amino]-2-(4-ethylpiperazin-1-yl)-4-methoxy-phenyl]prop-2-enamide

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).