BioLiP

PDB

BioLiP

PDB CCD ID:

TSP

Number of entries in BioLiP:

Chemical formula:

C10 H15 N2 O7 P S

InChI:

InChI=1S/C10H15N2O7PS/c1-5-3-12(10(14)11-9(5)13)8-2-7(21)6(19-8)4-18-20(15,16)17/h3,6-8,21H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)/t6-,7+,8-/m1/s1

InChIKey:

BORVFKJZAOEGOO-GJMOJQLCSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	P(=O)(O)(O)OCC1OC(CC1S)N2C(=O)NC(=O)C(C)=C2
OpenEye OEToolkits 1.7.6	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)S
OpenEye OEToolkits 1.7.6	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)S
CACTVS 3.385	CC1=CN([CH]2C[CH](S)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
CACTVS 3.385	CC1=CN([C@H]2C[C@H](S)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O

Name:

3'-THIO-THYMIDINE-5'-PHOSPHATE

DrugBank:

DB08651

ZINC:

ZINC000033516765

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).