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BioLiP

PDB CCD ID: RM5
Number of entries in BioLiP: 1
Chemical formula: C20 H27 Cl N2 O5 S
InChI: InChI=1S/C20H27ClN2O5S/c1-11(2)15-8-14(21)9-16(12(3)4)18(15)22-19(24)23-29(26,27)17-7-13(10-28-17)20(5,6)25/h7-12,25H,1-6H3,(H2,22,23,24)
InChIKey: RTJGVFANTDWUEG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)N[S](=O)(=O)c2occ(c2)C(C)(C)O
OpenEye OEToolkits 2.0.7CC(C)c1cc(cc(c1NC(=O)NS(=O)(=O)c2cc(co2)C(C)(C)O)C(C)C)Cl
Name:1-[4-chloranyl-2,6-di(propan-2-yl)phenyl]-3-[4-(2-oxidanylpropan-2-yl)furan-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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