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BioLiP

PDB CCD ID: 9FK
Number of entries in BioLiP: 5
Chemical formula: C16 H12 N4 O2 S2
InChI: InChI=1S/C16H12N4O2S2/c17-24(21,22)16-9-8-15(23-16)13-10-20(19-18-13)14-7-3-5-11-4-1-2-6-12(11)14/h1-10H,(H2,17,21,22)
InChIKey: KNFVNHRBTIJTNM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1sc(cc1)c2cn(nn2)c3cccc4ccccc34
ACDLabs 12.01O=S(=O)(c4sc(c3nnn(c2c1ccccc1ccc2)c3)cc4)N
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cccc2n3cc(nn3)c4ccc(s4)S(=O)(=O)N
Name:5-(1-naphthalen-1-yl-1,2,3-triazol-4-yl)thiophene-2-sulfonamide
ChEMBL: CHEMBL2414068
ZINC: ZINC000095920911
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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