BioLiP

PDB

BioLiP

PDB CCD ID:

P2T

Number of entries in BioLiP:

Chemical formula:

C13 H21 N2 O9 P

InChI:

InChI=1S/C13H21N2O9P/c1-3-4-22-10-9(16)8(6-23-25(19,20)21)24-12(10)15-5-7(2)11(17)14-13(15)18/h5,8-10,12,16H,3-4,6H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1

InChIKey:

YCUXLAVNRCJWRL-DNRKLUKYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OCCC)COP(=O)(O)O
OpenEye OEToolkits 1.5.0	CCCOC1C(C(OC1N2C=C(C(=O)NC2=O)C)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0	CCCO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C)COP(=O)(O)O)O
CACTVS 3.341	CCCO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=O
CACTVS 3.341	CCCO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O

Name:

2'-O-PROPYL THYMIDINE-5-MONOPHOSPHATE

ZINC:

ZINC000058638569

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).