BioLiP

PDB

BioLiP

PDB CCD ID:

R81

Number of entries in BioLiP:

Chemical formula:

C32 H36 N6 O4

InChI:

InChI=1S/C32H36N6O4/c1-21-25(5-3-7-27(21)37-31(41)29-11-9-23(19-35-29)17-33-13-15-39)26-6-4-8-28(22(26)2)38-32(42)30-12-10-24(20-36-30)18-34-14-16-40/h3-12,19-20,33-34,39-40H,13-18H2,1-2H3,(H,37,41)(H,38,42)

InChIKey:

FZEPAZRIEAMJFE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C(NCc4ccc(C(=O)Nc3c(c(c2c(c(NC(c1ncc(cc1)CNCCO)=O)ccc2)C)ccc3)C)nc4)CO
OpenEye OEToolkits 2.0.7	Cc1c(cccc1NC(=O)c2ccc(cn2)CNCCO)c3cccc(c3C)NC(=O)c4ccc(cn4)CNCCO
CACTVS 3.385	Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3C

Name:

N,N'-(2,2'-dimethyl[1,1'-biphenyl]-3,3'-diyl)bis(5-{[(2-hydroxyethyl)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).