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BioLiP

PDB CCD ID: SD9
Number of entries in BioLiP: 1
Chemical formula: C10 H16 N6 S
InChI: InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
InChIKey: AQIXAKUUQRKLND-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(NCCSCc1nc[nH]c1C)=NC#N
OpenEye OEToolkits 2.0.7Cc1c(nc[nH]1)CSCCN/C(=N\C#N)/NC
OpenEye OEToolkits 2.0.7Cc1c(nc[nH]1)CSCCNC(=NC#N)NC
Name:Cimetidine;
2-cyano-1-methyl-3-[2-[(5-methyl-1~{H}-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
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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