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BioLiP

PDB CCD ID: HFS
Number of entries in BioLiP: 3
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:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(ccnc2O)c(c1)S(=O)(=O)[N@]3CCCNCC3
ACDLabs 10.04O=S(=O)(c2c1ccnc(O)c1ccc2)N3CCCNCC3
OpenEye OEToolkits 1.5.0c1cc2c(ccnc2O)c(c1)S(=O)(=O)N3CCCNCC3
CACTVS 3.341Oc1nccc2c1cccc2[S](=O)(=O)N3CCCNCC3
Name:1-(1-HYDROXY-5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE;
HYDROXYFASUDIL
ChEMBL: CHEMBL1233300
DrugBank: DB04707
ZINC: ZINC000013815406
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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