BioLiP

PDB

BioLiP

PDB CCD ID:

OKN

Number of entries in BioLiP:

Chemical formula:

C10 H16 N3 O6 P S

InChI:

InChI=1S/C10H16N3O6PS/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(19-8)4-18-20(16,17)21/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,21)/t6-,7+,8+/m0/s1

InChIKey:

UZWQYGFEEXJOHY-XLPZGREQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)S)O
OpenEye OEToolkits 2.0.7	CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)S)O
CACTVS 3.385	CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(S)=O)O2)C(=O)N=C1N
CACTVS 3.385	CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(S)=O)O2)C(=O)N=C1N

Name:

5'-methyl-2'-deoxycytidine-5'-phosphorothioate

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).