BioLiP

PDB

BioLiP

PDB CCD ID:

T0Q

Number of entries in BioLiP:

Chemical formula:

C15 H26 N5 O7 P

InChI:

InChI=1S/C15H26N5O7P/c1-9-7-20(15(23)16-13(9)22)12-6-10(21)11(27-12)8-26-28(24,25)17-14-18(2)4-5-19(14)3/h7,10-12,14,21H,4-6,8H2,1-3H3,(H,16,22,23)(H2,17,24,25)/t10-,11+,12+/m0/s1

InChIKey:

NZONXHNEUWVHKC-QJPTWQEYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NC3N(CCN3C)C)O)O
OpenEye OEToolkits 2.0.7	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(NC3N(CCN3C)C)O)O
CACTVS 3.385	CN1CCN(C)C1N[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O
CACTVS 3.385	CN1CCN(C)C1N[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O

Name:

~{N}-(1,3-dimethylimidazolidin-2-yl)-[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy]phosphonamidic acid;
phosphoryl thymidine moiety, Sp-diastereomer

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).