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BioLiP

PDB CCD ID: M77
Number of entries in BioLiP: 18
Chemical formula: C14 H17 N3 O2 S
InChI: InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c2c1ccncc1ccc2)N3CCCNCC3
CACTVS 3.370O=[S](=O)(N1CCCNCC1)c2cccc3cnccc23
OpenEye OEToolkits 1.7.2c1cc2cnccc2c(c1)S(=O)(=O)N3CCCNCC3
Name:5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE;
Fasudil;
(5-ISOQUINOLINESULFONYL)HOMOPIPERAZINE
ChEMBL: CHEMBL38380
DrugBank: DB08162
ZINC: ZINC000000006486
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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