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BioLiP

PDB CCD ID: GWJ
Number of entries in BioLiP: 1
Chemical formula: C23 H17 Cl2 N3 O5 S
InChI: InChI=1S/C23H17Cl2N3O5S/c1-13-6-18(34(27,31)32)3-4-20(13)28-22(29)12-33-21-5-2-16(24)10-19(21)23(30)15-7-14(11-26)8-17(25)9-15/h2-10H,12H2,1H3,(H,28,29)(H2,27,31,32)
InChIKey: BTOMIMSUTLPSHA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(ccc1NC(=O)COc2ccc(cc2C(=O)c3cc(cc(c3)Cl)C#N)Cl)S(=O)(=O)N
CACTVS 3.341Cc1cc(ccc1NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(Cl)cc(c3)C#N)[S](N)(=O)=O
ACDLabs 10.04N#Cc1cc(cc(Cl)c1)C(=O)c3cc(Cl)ccc3OCC(=O)Nc2ccc(cc2C)S(=O)(=O)N
Name:2-{4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}-N-(2-methyl-4-sulfamoylphenyl)acetamide
ChEMBL: CHEMBL203420
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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