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BioLiP

PDB CCD ID: XOF
Number of entries in BioLiP: 2
Chemical formula: C25 H24 Cl N3 O4 S
InChI: InChI=1S/C25H24ClN3O4S/c1-2-29(18-9-4-3-5-10-18)34(32,33)19-14-15-21(26)20(17-19)25(31)27-22-11-6-7-12-23(22)28-16-8-13-24(28)30/h3-7,9-12,14-15,17H,2,8,13,16H2,1H3,(H,27,31)
InChIKey: DXAJOSDSBRJHSK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCN(c1ccccc1)S(=O)(=O)c1cc(c(Cl)cc1)C(=O)Nc1ccccc1N1CCCC1=O
CACTVS 3.385CCN(c1ccccc1)[S](=O)(=O)c2ccc(Cl)c(c2)C(=O)Nc3ccccc3N4CCCC4=O
OpenEye OEToolkits 2.0.7CCN(c1ccccc1)S(=O)(=O)c2ccc(c(c2)C(=O)Nc3ccccc3N4CCCC4=O)Cl
Name:2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzamide
ChEMBL: CHEMBL4470819
ZINC: ZINC000009725997
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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