BioLiP

PDB

BioLiP

PDB CCD ID:

HU0

Number of entries in BioLiP:

Chemical formula:

C14 H12 Br N3 O

InChI:

InChI=1S/C14H12BrN3O/c15-10-5-13(12-8-17-18-14(12)6-10)16-7-9-1-3-11(19)4-2-9/h1-6,8,16,19H,7H2,(H,17,18)

InChIKey:

YLKYPFSLPHIKQR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CNc2cc(cc3c2cn[nH]3)Br)O
CACTVS 3.385	Oc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1

Name:

4-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]phenol

ChEMBL:

CHEMBL3972619

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).