BioLiP

PDB

BioLiP

PDB CCD ID:

FO9

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1C(=NC(=S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N
CACTVS 3.385	NC(N)=NC1=[SH]CC(=N1)CSCCC(N)=N[S](N)(=O)=O
OpenEye OEToolkits 2.0.6	C1C(=NC(=S1)N=C(N)N)CSCC/C(=N/S(=O)(=O)N)/N

Name:

famotidine

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).