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BioLiP

PDB CCD ID: 8GI
Number of entries in BioLiP: 10
Chemical formula: C20 H24 N2 O5 S
InChI: InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
InChIKey: HUUSXLKCTQDPGL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(c1cc(oc1)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)O
CACTVS 3.385CC(C)(O)c1coc(c1)[S](=O)(=O)NC(=O)Nc2c3CCCc3cc4CCCc24
Name:1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-urea
ChEMBL: CHEMBL3183703
ZINC: ZINC000034025113
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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