BioLiP

PDB

BioLiP

PDB CCD ID:

ZTH

Number of entries in BioLiP:

Chemical formula:

C8 H13 N2 O7 P

InChI:

InChI=1S/C8H13N2O7P/c1-5-2-10(8(13)9-7(5)12)3-6(11)4-17-18(14,15)16/h2,6,11H,3-4H2,1H3,(H,9,12,13)(H2,14,15,16)/t6-/m0/s1

InChIKey:

WWYWEFRSGDVKHI-LURJTMIESA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=P(O)(O)OCC(O)CN1C=C(C(=O)NC1=O)C
CACTVS 3.341	CC1=CN(C[CH](O)CO[P](O)(O)=O)C(=O)NC1=O
CACTVS 3.341	CC1=CN(C[C@H](O)CO[P](O)(O)=O)C(=O)NC1=O
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)NC1=O)CC(COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)NC1=O)C[C@@H](COP(=O)(O)O)O

Name:

(S)-1'-(2',3'-DIHYDROXYPROPYL)-THYMINE

ZINC:

ZINC000058649877

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).