BioLiP

PDB

BioLiP

PDB CCD ID:

4EY

Number of entries in BioLiP:

Chemical formula:

C12 H15 N O8 P S2

InChI:

InChI=1S/C12H14NO8PS2/c14-9-8(4-20-22(17,18)19)21-11(10(9)15)13-2-6(5-23)1-7(3-13)12(16)24/h1-3,5,8-11,14-15H,4H2,(H2-,16,17,18,19,24)/p+1/t8-,9-,10-,11-/m1/s1

InChIKey:

NSIYRWZYSRADIJ-GWOFURMSSA-O

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(S)c1cc(c[n+](c1)C1OC(COP(=O)(O)O)C(O)C1O)C=S
CACTVS 3.385	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)[n+]2cc(C=S)cc(c2)C(S)=O
OpenEye OEToolkits 2.0.7	c1c(c[n+](cc1C(=O)S)C2C(C(C(O2)COP(=O)(O)O)O)O)C=S
CACTVS 3.385	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)[n+]2cc(C=S)cc(c2)C(S)=O
OpenEye OEToolkits 2.0.7	c1c(c[n+](cc1C(=O)S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C=S

Name:

3-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium;
Dithiodinicotinic acid mononucleotide

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).