BioLiP

PDB

BioLiP

PDB CCD ID:

K2F

Number of entries in BioLiP:

Chemical formula:

C13 H20 N5 O7 P S

InChI:

InChI=1S/C13H20N5O7PS/c1-22-2-3-23-10-9(19)7(4-24-26(20,21)27)25-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19H,2-4H2,1H3,(H2,14,15,16)(H2,20,21,27)/t7-,9-,10-,13-/m1/s1

InChIKey:

ZQSIUNNJVQJWJZ-QYVSTXNMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=S)O[C@H]1n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7	COCCOC1C(C(OC1n2cnc3c2ncnc3N)COP(=S)(O)O)O
OpenEye OEToolkits 2.0.7	COCCO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COP(=S)(O)O)O
CACTVS 3.385	COCCO[CH]1[CH](O)[CH](CO[P](O)(O)=S)O[CH]1n2cnc3c(N)ncnc23

Name:

2'-methoxyethyl-adenosine-5'-thiophosphate;
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[bis(oxidanyl)phosphinothioyloxymethyl]-4-(2-methoxyethoxy)oxolan-3-ol

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).