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BioLiP

PDB CCD ID: OR7
Number of entries in BioLiP: 1
Chemical formula: C12 H16 Cl2 N2 O4 S
InChI: InChI=1S/C12H16Cl2N2O4S/c1-16(5-6-20-2)21(18,19)11-7-9(3-4-10(11)14)15-12(17)8-13/h3-4,7H,5-6,8H2,1-2H3,(H,15,17)
InChIKey: ADUIOJAMEFYIGZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCCN(C)[S](=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
OpenEye OEToolkits 2.0.7CN(CCOC)S(=O)(=O)c1cc(ccc1Cl)NC(=O)CCl
ACDLabs 12.01C(C(Nc1ccc(Cl)c(c1)S(=O)(=O)N(C)CCOC)=O)Cl
Name:2-chloro-N-{4-chloro-3-[(2-methoxyethyl)(methyl)sulfamoyl]phenyl}acetamide
ChEMBL: CHEMBL4458365
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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