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BioLiP

PDB CCD ID: A1D79
Number of entries in BioLiP: 1
Chemical formula: C23 H22 Cl2 N2 O4 S2
InChI: InChI=1S/C23H22Cl2N2O4S2/c1-23(2,29)14-11-19(32-12-14)33(30,31)27-22(28)26-21-15-6-3-5-13(15)9-10-17(21)16-7-4-8-18(24)20(16)25/h4,7-12,29H,3,5-6H2,1-2H3,(H2,26,27,28)
InChIKey: SZXAJFHUVSPWPP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(c1cc(sc1)S(=O)(=O)NC(=O)Nc2c(ccc3c2CCC3)c4cccc(c4Cl)Cl)O
CACTVS 3.385CC(C)(O)c1csc(c1)[S](=O)(=O)NC(=O)Nc2c3CCCc3ccc2c4cccc(Cl)c4Cl
Name:1-[5-[2,3-bis(chloranyl)phenyl]-2,3-dihydro-1~{H}-inden-4-yl]-3-[4-(2-oxidanylpropan-2-yl)thiophen-2-yl]sulfonyl-urea
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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