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BioLiP

PDB CCD ID: A1H6D
Number of entries in BioLiP: 2
Chemical formula: C26 H26 Cl N3 O2 S
InChI: InChI=1S/C26H26ClN3O2S/c27-25-17-20(11-12-23(25)21-7-2-1-3-8-21)18-28-14-4-5-15-30-33(31,32)26-10-6-9-22-19-29-16-13-24(22)26/h1-3,6-13,16-17,19,28,30H,4-5,14-15,18H2
InChIKey: DYSFDQWRJKODKB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2Cl)CNCCCCNS(=O)(=O)c3cccc4c3ccnc4
CACTVS 3.385Clc1cc(CNCCCCN[S](=O)(=O)c2cccc3cnccc23)ccc1c4ccccc4
Name:~{N}-[4-[(3-chloranyl-4-phenyl-phenyl)methylamino]butyl]isoquinoline-5-sulfonamide
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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