BioLiP

PDB

BioLiP

PDB CCD ID:

7VH

Number of entries in BioLiP:

Chemical formula:

C31 H37 Cl2 N7 O3 S

InChI:

InChI=1S/C31H37Cl2N7O3S/c1-4-44(41,42)40-20-23(22-7-5-6-8-27(22)40)30-25(33)19-34-31(36-30)35-26-17-24(32)28(18-29(26)43-3)39-11-9-21(10-12-39)38-15-13-37(2)14-16-38/h5-8,17-21H,4,9-16H2,1-3H3,(H,34,35,36)

InChIKey:

NEVDBLDTOAJSBN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)n1cc(c2c1cccc2)c3c(cnc(n3)Nc4cc(c(cc4OC)N5CCC(CC5)N6CCN(CC6)C)Cl)Cl
CACTVS 3.385	CC[S](=O)(=O)n1cc(c2ccccc12)c3nc(Nc4cc(Cl)c(cc4OC)N5CCC(CC5)N6CCN(C)CC6)ncc3Cl

Name:

5-chloranyl-N-[5-chloranyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine

ChEMBL:

CHEMBL5176897

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).