BioLiP

PDB

BioLiP

PDB CCD ID:

A1JAE

Number of entries in BioLiP:

Chemical formula:

C35 H40 Cl2 N4 O8

InChI:

InChI=1S/C35H40Cl2N4O8/c1-49-30-12-23(9-10-24(30)15-40-35(19-45,20-46)21-47)25-4-2-5-26(31(25)36)27-6-3-7-28(32(27)37)41-33(48)29-11-8-22(13-38-29)14-39-34(16-42,17-43)18-44/h2-13,39-40,42-47H,14-21H2,1H3,(H,41,48)

InChIKey:

MMYCKRBDDQKLBL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc(ccc1CNC(CO)(CO)CO)c2cccc(c2Cl)c3cccc(c3Cl)NC(=O)c4ccc(cn4)CNC(CO)(CO)CO
CACTVS 3.385	COc1cc(ccc1CNC(CO)(CO)CO)c2cccc(c2Cl)c3cccc(NC(=O)c4ccc(CNC(CO)(CO)CO)cn4)c3Cl

Name:

~{N}-[2-chloranyl-3-[2-chloranyl-3-[4-[[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]methyl]-3-methoxy-phenyl]phenyl]phenyl]-5-[[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]methyl]pyridine-2-carboxamide

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).