BioLiP

PDB

BioLiP

PDB CCD ID:

GQC

Number of entries in BioLiP:

Chemical formula:

C22 H29 Br N3

InChI:

InChI=1S/C22H28BrN3/c1-17-3-2-4-19(13-17)18-5-7-21(8-6-18)25-9-11-26(12-10-25)22-14-20(23)15-24-16-22/h2-4,13-16,18,21H,5-12H2,1H3/p+1/t18-,21-

InChIKey:

GPGOZHVXQXMXPF-XGAFWQRZSA-O

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cccc(c1)[CH]2CC[CH](CC2)[NH+]3CCN(CC3)c4cncc(Br)c4
CACTVS 3.385	Cc1cccc(c1)[C@@H]2CC[C@H](CC2)[NH+]3CCN(CC3)c4cncc(Br)c4
OpenEye OEToolkits 2.0.7	Cc1cccc(c1)C2CCC(CC2)[NH+]3CCN(CC3)c4cc(cnc4)Br

Name:

1-(5-bromanylpyridin-3-yl)-4-[4-(3-methylphenyl)cyclohexyl]piperazin-4-ium

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).