BioLiP

PDB

BioLiP

PDB CCD ID:

R6K

Number of entries in BioLiP:

Chemical formula:

C34 H41 N7 O2

InChI:

InChI=1S/C34H41N7O2/c1-39-14-16-41(17-15-39)21-24-6-10-26(11-7-24)27-12-8-25(9-13-27)23-43-32-5-3-4-31(32)38-34(42)30-18-28(19-36-33(30)35)29-20-37-40(2)22-29/h6-13,18-20,22,31-32H,3-5,14-17,21,23H2,1-2H3,(H2,35,36)(H,38,42)/t31-,32-/m0/s1

InChIKey:

GTVWQFJFCAUNFY-ACHIHNKUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)Cc2ccc(cc2)c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c5cc(cnc5N)c6cnn(C)c6)cc3
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)c2cc(c(nc2)N)C(=O)N[C@H]3CCC[C@@H]3OCc4ccc(cc4)c5ccc(cc5)CN6CCN(CC6)C
CACTVS 3.385	CN1CCN(CC1)Cc2ccc(cc2)c3ccc(CO[CH]4CCC[CH]4NC(=O)c5cc(cnc5N)c6cnn(C)c6)cc3
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)c2cc(c(nc2)N)C(=O)NC3CCCC3OCc4ccc(cc4)c5ccc(cc5)CN6CCN(CC6)C

Name:

2-azanyl-~{N}-[(1~{S},2~{S})-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

ChEMBL:

CHEMBL4857737

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).