BioLiP

PDB

BioLiP

PDB CCD ID:

THM

Number of entries in BioLiP:

Chemical formula:

C10 H14 N2 O5

InChI:

InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1

InChIKey:

IQFYYKKMVGJFEH-XLPZGREQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
CACTVS 3.341	CC1=CN([CH]2C[CH](O)[CH](CO)O2)C(=O)NC1=O
ACDLabs 10.04	O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO
CACTVS 3.341	CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O

Name:

THYMIDINE;
DEOXYTHYMIDINE;
2'-DEOXYTHYMIDINE

ChEMBL:

CHEMBL52609

DrugBank:

DB04485

ZINC:

ZINC000000025672

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).