BioLiP

PDB

BioLiP

PDB CCD ID:

HUC

Number of entries in BioLiP:

Chemical formula:

C14 H17 Br Cl N3

InChI:

InChI=1S/C14H17BrClN3/c15-10-5-13(11-8-18-19-14(11)6-10)17-7-9-3-1-2-4-12(9)16/h5-6,8-9,12,17H,1-4,7H2,(H,18,19)/t9-,12-/m0/s1

InChIKey:

BLJSKYLBFPXWFR-CABZTGNLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cl[CH]1CCCC[CH]1CNc2cc(Br)cc3[nH]ncc23
CACTVS 3.385	Cl[C@H]1CCCC[C@H]1CNc2cc(Br)cc3[nH]ncc23
OpenEye OEToolkits 2.0.7	c1c(cc(c2c1[nH]nc2)NCC3CCCCC3Cl)Br
OpenEye OEToolkits 2.0.7	c1c(cc(c2c1[nH]nc2)NC[C@@H]3CCCC[C@@H]3Cl)Br

Name:

6-bromanyl-~{N}-[[(1~{S},2~{S})-2-chloranylcyclohexyl]methyl]-1~{H}-indazol-4-amine

ChEMBL:

CHEMBL5218978

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).