BioLiP

PDB

BioLiP

PDB CCD ID:

HFS

Number of entries in BioLiP:

Chemical formula:

C14 H17 N3 O3 S

InChI:

InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)

InChIKey:

ZAVGJDAFCZAWSZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc2c(ccnc2O)c(c1)S(=O)(=O)[N@]3CCCNCC3
ACDLabs 10.04	O=S(=O)(c2c1ccnc(O)c1ccc2)N3CCCNCC3
OpenEye OEToolkits 1.5.0	c1cc2c(ccnc2O)c(c1)S(=O)(=O)N3CCCNCC3
CACTVS 3.341	Oc1nccc2c1cccc2[S](=O)(=O)N3CCCNCC3

Name:

1-(1-HYDROXY-5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE;
HYDROXYFASUDIL

ChEMBL:

CHEMBL1233300

DrugBank:

DB04707

ZINC:

ZINC000013815406

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).