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BioLiP

PDB CCD ID: AG4
Number of entries in BioLiP: 4
Chemical formula: C16 H19 N3 O4 S2
InChI: InChI=1S/C16H19N3O4S2/c1-23-9-5-8-18-15(20)14-10-13(25(17,21)22)11-19-16(14)24-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,18,20)(H2,17,21,22)
InChIKey: YFGZGDDAWQULRR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCCCNC(=O)c1cc(cnc1Sc2ccccc2)[S](N)(=O)=O
OpenEye OEToolkits 1.7.5COCCCNC(=O)c1cc(cnc1Sc2ccccc2)S(=O)(=O)N
Name:N-(3-methoxypropyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide
ChEMBL: CHEMBL1099124
ZINC: ZINC000049114129
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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