BioLiP

PDB

BioLiP

PDB CCD ID:

D4M

Number of entries in BioLiP:

Chemical formula:

C10 H13 N2 O7 P

InChI:

InChI=1S/C10H13N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h2-4,7-8H,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1

InChIKey:

XLPGURCDSRIXFL-JGVFFNPUSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C1NC(=O)N(C=C1C)C2OC(C=C2)COP(=O)(O)O
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)NC1=O)C2C=CC(O2)COP(=O)(O)O
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(O)O
CACTVS 3.341	CC1=CN([CH]2O[CH](CO[P](O)(O)=O)C=C2)C(=O)NC1=O
CACTVS 3.341	CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)C=C2)C(=O)NC1=O

Name:

[(5R)-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-2,5-DIHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE;
2',3'-DIDEOXY-2',3-DIDEHYDROTHYMIDINE 5'-MONOPHOSPHATE;
2',3'-DEHYDRO-2',3'-DEOXY-THYMIDINE 5'-MONOPHOSPHATE

ChEMBL:

CHEMBL403328

DrugBank:

DB04672

ZINC:

ZINC000006521243

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).