BioLiP

PDB

BioLiP

PDB CCD ID:

6NW

Number of entries in BioLiP:

Chemical formula:

C11 H16 N5 O6 P S

InChI:

InChI=1S/C11H16N5O6PS/c1-20-8-7(17)5(2-21-23(18,19)24)22-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,24)/t5-,7-,8-,11-/m1/s1

InChIKey:

OXNLMRLCWQEYRW-IOSLPCCCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(S)=O)O[C@H]1n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.4	COC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)S)O
OpenEye OEToolkits 2.0.4	CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COP(=O)(O)S)O
ACDLabs 12.01	P(S)(=O)(OCC1OC(C(C1O)OC)n2cnc3c(N)ncnc23)O
CACTVS 3.385	CO[CH]1[CH](O)[CH](CO[P](O)(S)=O)O[CH]1n2cnc3c(N)ncnc23

Name:

2'-O-methyl-5'-O-thiophosphonoadenosine

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).