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BioLiP

PDB CCD ID: WIB
Number of entries in BioLiP: 1
Chemical formula: C13 H15 Br Cl2 N2 O4 S
InChI: InChI=1S/C13H15BrCl2N2O4S/c14-13(15,16)23(21,22)10-6-7-11(12(8-10)18(19)20)17-9-4-2-1-3-5-9/h6-9,17H,1-5H2
InChIKey: REBZZEDLLSTDTN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1S(=O)(=O)C(Cl)(Cl)Br)[N+](=O)[O-])NC2CCCCC2
CACTVS 3.385[O-][N+](=O)c1cc(ccc1NC2CCCCC2)[S](=O)(=O)C(Cl)(Cl)Br
ACDLabs 12.01BrC(Cl)(Cl)S(=O)(=O)c1ccc(NC2CCCCC2)c(c1)[N+]([O-])=O
Name:4-[bromo(dichloro)methanesulfonyl]-N-cyclohexyl-2-nitroaniline
ChEMBL: CHEMBL5178104
ZINC: ZINC000027475012
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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