BioLiP

PDB

BioLiP

PDB CCD ID:

MW8

Number of entries in BioLiP:

Chemical formula:

C27 H25 Br N4 O2

InChI:

InChI=1S/C27H25BrN4O2/c28-21-6-4-20(5-7-21)25-12-13-26(34-25)27(33)32(19-22-3-1-2-14-30-22)24-10-8-23(9-11-24)31-17-15-29-16-18-31/h1-14,29H,15-19H2

InChIKey:

PCNCJMARSZPFSS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Brc1ccc(cc1)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5
OpenEye OEToolkits 2.0.7	c1ccnc(c1)CN(c2ccc(cc2)N3CCNCC3)C(=O)c4ccc(o4)c5ccc(cc5)Br

Name:

5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-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).