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BioLiP

PDB CCD ID: NH6
Number of entries in BioLiP: 1
Chemical formula: C25 H27 Cl N2 O4 S2
InChI: InChI=1S/C25H27ClN2O4S2/c26-22-12-10-21(11-13-22)19-28(23-8-4-5-9-23)34(31,32)25-16-14-24(15-17-25)33(29,30)27-18-20-6-2-1-3-7-20/h1-3,6-7,10-17,23,27H,4-5,8-9,18-19H2
InChIKey: CWMNFAGFCBOHSI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc(CN(C2CCCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)NCc4ccccc4)cc1
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNS(=O)(=O)c2ccc(cc2)S(=O)(=O)N(Cc3ccc(cc3)Cl)C4CCCC4
Name:~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-(phenylmethyl)benzene-1,4-disulfonamide
ZINC: ZINC000000934012
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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