BioLiP

PDB

BioLiP

PDB CCD ID:

TTM

Number of entries in BioLiP:

Chemical formula:

C12 H19 N2 O8 P

InChI:

InChI=1S/C12H19N2O8P/c1-3-13-11(16)7(2)5-14(12(13)17)10-4-8(15)9(22-10)6-21-23(18,19)20/h5,8-10,15H,3-4,6H2,1-2H3,(H2,18,19,20)/t8-,9+,10+/m0/s1

InChIKey:

DDXOXFHHQKBFFH-IVZWLZJFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCN1C(=O)C(=CN(C1=O)C2CC(C(O2)COP(=O)(O)O)O)C
CACTVS 3.341	CCN1C(=O)N(C=C(C)C1=O)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
CACTVS 3.341	CCN1C(=O)N(C=C(C)C1=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
ACDLabs 10.04	O=C1N(C(=O)N(C=C1C)C2OC(C(O)C2)COP(=O)(O)O)CC
OpenEye OEToolkits 1.5.0	CCN1C(=O)C(=CN(C1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)C

Name:

N3-ETHYL-THYMIDINE-5'-MONOPHOSPHATE

ZINC:

ZINC000058639039

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).