BioLiP

PDB

BioLiP

PDB CCD ID:

A1L9Q

Number of entries in BioLiP:

Chemical formula:

C10 H16 N3 O7 P S

InChI:

InChI=1S/C10H16N3O7PS/c1-18-8-7(14)5(4-19-21(15,16)17)20-9(8)13-3-2-6(11)12-10(13)22/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,22)(H2,15,16,17)/t5-,7-,8-,9-/m1/s1

InChIKey:

GWFOPAUVJXMOAL-ZOQUXTDFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2=S)N
CACTVS 3.385	CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=S)N
OpenEye OEToolkits 2.0.7	CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=S)N)COP(=O)(O)O)O
OpenEye OEToolkits 2.0.7	COC1C(C(OC1N2C=CC(=NC2=S)N)COP(=O)(O)O)O

Name:

4-azanyl-1-[(2~{R},3~{R},4~{R},5~{R})-3-methoxy-4-oxidanyl-5-[[tris(oxidanyl)-$l^{5}-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2-thione

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).