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BioLiP

PDB CCD ID: O5K
Number of entries in BioLiP: 2
Chemical formula: C16 H19 F N4 O3 S
InChI: InChI=1S/C16H19FN4O3S/c17-13-3-1-12(2-4-13)11-19-9-10-20-16(22)21-14-5-7-15(8-6-14)25(18,23)24/h1-8,19H,9-11H2,(H2,18,23,24)(H2,20,21,22)
InChIKey: SFIBCLIKHLLFJP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CNCCNC(=O)Nc2ccc(cc2)S(=O)(=O)N)F
CACTVS 3.385N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(F)cc2)cc1
Name:1-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea
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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