BioLiP

PDB

BioLiP

PDB CCD ID:

HU3

Number of entries in BioLiP:

Chemical formula:

C14 H18 Br N3 O

InChI:

InChI=1S/C14H18BrN3O/c15-10-5-12(11-8-17-18-13(11)6-10)16-7-9-3-1-2-4-14(9)19/h5-6,8-9,14,16,19H,1-4,7H2,(H,17,18)/t9-,14+/m1/s1

InChIKey:

KBSUKSFOQICUON-OTYXRUKQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cc(c2c1[nH]nc2)NC[C@H]3CCCC[C@@H]3O)Br
OpenEye OEToolkits 2.0.7	c1c(cc(c2c1[nH]nc2)NCC3CCCCC3O)Br
CACTVS 3.385	O[C@H]1CCCC[C@@H]1CNc2cc(Br)cc3[nH]ncc23
CACTVS 3.385	O[CH]1CCCC[CH]1CNc2cc(Br)cc3[nH]ncc23

Name:

(1~{S},2~{R})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol

ChEMBL:

CHEMBL5220396

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).