BioLiP

PDB

BioLiP

PDB CCD ID:

WUV

Number of entries in BioLiP:

Chemical formula:

C10 H14 N2 O4 S

InChI:

InChI=1S/C10H14N2O4S/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(4-17)16-8/h3,6-8,13,17H,2,4H2,1H3,(H,11,14,15)/t6-,7+,8+/m0/s1

InChIKey:

CPEAGKYEYPXTSP-XLPZGREQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CS)O
CACTVS 3.385	CC1=CN([C@H]2C[C@H](O)[C@@H](CS)O2)C(=O)NC1=O
OpenEye OEToolkits 2.0.7	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CS)O
ACDLabs 12.01	C(S)C2C(CC(N1C(NC(C(C)=C1)=O)=O)O2)O
CACTVS 3.385	CC1=CN([CH]2C[CH](O)[CH](CS)O2)C(=O)NC1=O

Name:

5'-thiothymidine

ChEMBL:

CHEMBL463853

ZINC:

ZINC000017327965

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).