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BioLiP

PDB CCD ID: FWU
Number of entries in BioLiP: 2
Chemical formula: C27 H28 Cl N3 O2 S
InChI: InChI=1S/C27H28ClN3O2S/c28-26-18-21(12-13-24(26)22-8-3-1-4-9-22)19-29-15-5-2-6-16-31-34(32,33)27-11-7-10-23-20-30-17-14-25(23)27/h1,3-4,7-14,17-18,20,29,31H,2,5-6,15-16,19H2
InChIKey: SPGSRHRSSFONGK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cc(CNCCCCCN[S](=O)(=O)c2cccc3cnccc23)ccc1c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2Cl)CNCCCCCNS(=O)(=O)c3cccc4c3ccnc4
Name:~{N}-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]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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