BioLiP

PDB

BioLiP

PDB CCD ID:

THS

Number of entries in BioLiP:

Chemical formula:

C10 H15 N2 O6 P S2

InChI:

InChI=1S/C10H15N2O6PS2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(18-8)4-17-19(16,20)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,20,21)/t6-,7+,8+/m0/s1

InChIKey:

KMPXQZWMYQHTNT-XLPZGREQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(S)S)O
CACTVS 3.341	CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](S)(S)=O)O2)C(=O)NC1=O
CACTVS 3.341	CC1=CN([CH]2C[CH](O)[CH](CO[P](S)(S)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(S)S)O
ACDLabs 10.04	O=P(S)(S)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O

Name:

THYMIDINE-5'-(DITHIO)PHOSPHATE

DrugBank:

DB02980

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).