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BioLiP

PDB CCD ID: 4IH
Number of entries in BioLiP: 1
Chemical formula: C17 H21 Cl N2 O2 S
InChI: InChI=1S/C17H21ClN2O2S/c1-23(21,22)20-11-5-10-19-13-14-8-9-16(17(18)12-14)15-6-3-2-4-7-15/h2-4,6-9,12,19-20H,5,10-11,13H2,1H3
InChIKey: LUZVYKGXPCFBGZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)NCCCNCc1ccc(c(Cl)c1)c2ccccc2
OpenEye OEToolkits 2.0.6CS(=O)(=O)NCCCNCc1ccc(c(c1)Cl)c2ccccc2
Name:~{N}-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propyl]methanesulfonamide
ChEMBL: CHEMBL4117684
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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