BioLiP

PDB

BioLiP

PDB CCD ID:

SD9

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	CNC(NCCSCc1nc[nH]c1C)=NC#N
OpenEye OEToolkits 2.0.7	Cc1c(nc[nH]1)CSCCN/C(=N\C#N)/NC
OpenEye OEToolkits 2.0.7	Cc1c(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, Lydia 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).