BioLiP

PDB

BioLiP

PDB CCD ID:

47I

Number of entries in BioLiP:

Chemical formula:

C23 H23 N4 O

InChI:

InChI=1S/C23H22N4O/c28-20-8-3-16(4-9-20)18-5-10-21-22(15-18)25-26-23(21)17-1-6-19(7-2-17)27-13-11-24-12-14-27/h1-10,15,24,28H,11-14H2,(H,25,26)/p+1

InChIKey:

OYKIIJTXTXJYKZ-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2c3ccc(cc3[nH]n2)c4ccc(cc4)O)N5CC[NH2+]CC5
CACTVS 3.385	Oc1ccc(cc1)c2ccc3c([nH]nc3c4ccc(cc4)N5CC[NH2+]CC5)c2

Name:

4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phenol;
4-[3-(4-piperazin-1-ylphenyl)-1H-indazol-6-yl]phenol (uncharged compound's name)

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).