BioLiP

PDB

BioLiP

PDB CCD ID:

95N

Number of entries in BioLiP:

Chemical formula:

C16 H23 Br N6

InChI:

InChI=1S/C16H23BrN6/c1-22(9-6-12-2-4-13(17)5-3-12)14-7-10-23(11-8-14)16-19-15(18)20-21-16/h2-5,14H,6-11H2,1H3,(H3,18,19,20,21)

InChIKey:

DRIHQKATVUWZLY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN(CCc1ccc(cc1)Br)C2CCN(CC2)c3[nH]nc(n3)N
CACTVS 3.385	CN(CCc1ccc(Br)cc1)C2CCN(CC2)c3[nH]nc(N)n3

Name:

1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-methyl-piperidin-4-amine

ChEMBL:

CHEMBL4086986

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).