BioLiP

PDB

BioLiP

PDB CCD ID:

ZHV

Number of entries in BioLiP:

Chemical formula:

C23 H28 Br2 N6 O

InChI:

InChI=1S/C23H28Br2N6O/c1-16-23(31(28-27-16)18-9-11-30(12-10-18)14-13-29(2)3)20-5-4-6-22(26-20)32-21-15-17(24)7-8-19(21)25/h4-8,15,18H,9-14H2,1-3H3

InChIKey:

RSOZHLZHAXOEGJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(n(nn1)C2CCN(CC2)CCN(C)C)c3cccc(n3)Oc4cc(ccc4Br)Br
ACDLabs 12.01	Brc1cc(Oc2cccc(n2)c2c(C)nnn2C2CCN(CCN(C)C)CC2)c(Br)cc1
CACTVS 3.385	CN(C)CCN1CCC(CC1)n2nnc(C)c2c3cccc(Oc4cc(Br)ccc4Br)n3

Name:

2-(4-{5-[6-(2,5-dibromophenoxy)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidin-1-yl)-N,N-dimethylethan-1-amine

ChEMBL:

CHEMBL5080584

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).