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BioLiP

PDB CCD ID: CJK
Number of entries in BioLiP: 2
Chemical formula: C15 H17 N3 O4 S
InChI: InChI=1S/C15H17N3O4S/c1-10-2-4-11(5-3-10)9-17-15(20)18-13-8-12(23(16,21)22)6-7-14(13)19/h2-8,19H,9H2,1H3,(H2,16,21,22)(H2,17,18,20)
InChIKey: WPPWDFYGZHFOAE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)CNC(=O)Nc2cc(ccc2O)S(=O)(=O)N
CACTVS 3.385Cc1ccc(CNC(=O)Nc2cc(ccc2O)[S](N)(=O)=O)cc1
Name:1-[(4-methylphenyl)methyl]-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea
ChEMBL: CHEMBL4294703
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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