BioLiP

PDB

BioLiP

PDB CCD ID:

8HA

Number of entries in BioLiP:

Chemical formula:

C21 H23 Br N4 O3

InChI:

InChI=1S/C21H23BrN4O3/c1-13-6-7-14(12-18(13)29-2)23-20(27)25-10-8-15(9-11-25)26-17-5-3-4-16(22)19(17)24-21(26)28/h3-7,12,15H,8-11H2,1-2H3,(H,23,27)(H,24,28)

InChIKey:

JGPXNMHYCZPDRK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1OC)NC(=O)N2CCC(CC2)N3c4cccc(c4NC3=O)Br
CACTVS 3.385	COc1cc(NC(=O)N2CCC(CC2)N3C(=O)Nc4c(Br)cccc34)ccc1C

Name:

4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(3-methoxy-4-methyl-phenyl)piperidine-1-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).