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BioLiP

PDB CCD ID: FO9
Number of entries in BioLiP: 5
Chemical formula: C8 H17 N7 O2 S3
InChI: InChI=1S/C8H17N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h19H,1-4H2,(H2,9,15)(H4,10,11,14)(H2,12,16,17)
InChIKey: YFGRAZUYIUBWJO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1C(=NC(=S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
CACTVS 3.385NC(N)=NC1=[SH]CC(=N1)CSCCC(N)=N[S](N)(=O)=O
OpenEye OEToolkits 2.0.6C1C(=NC(=S1)N=C(N)N)CSCC/C(=N/S(=O)(=O)N)/N
Name:famotidine
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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