BioLiP

PDB

BioLiP

PDB CCD ID:

MFT

Number of entries in BioLiP:

Chemical formula:

C11 H17 N2 O8 P

InChI:

InChI=1S/C11H17N2O8P/c1-6-4-13(11(16)12(2)10(6)15)9-3-7(14)8(21-9)5-20-22(17,18)19/h4,7-9,14H,3,5H2,1-2H3,(H2,17,18,19)/t7-,8+,9+/m0/s1

InChIKey:

NTZJWSXYZFTRBM-DJLDLDEBSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CN1C(=O)N(C=C(C)C1=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
CACTVS 3.370	CN1C(=O)N(C=C(C)C1=O)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.0	CC1=CN(C(=O)N(C1=O)C)C2CC(C(O2)COP(=O)(O)O)O
OpenEye OEToolkits 1.7.0	CC1=CN(C(=O)N(C1=O)C)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
ACDLabs 12.01	O=P(O)(O)OCC2OC(N1C(=O)N(C(=O)C(=C1)C)C)CC2O

Name:

3-methylthymidine 5'-(dihydrogen phosphate)

ZINC:

ZINC000058638554

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).