BioLiP

PDB

BioLiP

PDB CCD ID:

WYT

Number of entries in BioLiP:

Chemical formula:

C25 H29 Cl N6 O3

InChI:

InChI=1S/C25H29ClN6O3/c1-4-23(33)28-17-6-5-7-19(14-17)35-24-20(26)16-27-25(30-24)29-21-9-8-18(15-22(21)34-3)32-12-10-31(2)11-13-32/h5-9,14-16H,4,10-13H2,1-3H3,(H,28,33)(H,27,29,30)

InChIKey:

SDGJBAUIGHSMRI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(cc3OC)N4CCN(C)CC4)ncc2Cl)c1
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1cccc(c1)Oc2c(cnc(n2)Nc3ccc(cc3OC)N4CCN(CC4)C)Cl

Name:

~{N}-[3-[5-chloranyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]oxyphenyl]propanamide

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).