BioLiP

PDB

BioLiP

PDB CCD ID:

38S

Number of entries in BioLiP:

Chemical formula:

C10 H14 N2 O4

InChI:

InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1

InChIKey:

XKKCQTLDIPIRQD-JGVFFNPUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=CN([C@H]2CC[C@@H](CO)O2)C(=O)NC1=O
OpenEye OEToolkits 1.7.6	CC1=CN(C(=O)NC1=O)C2CCC(O2)CO
ACDLabs 12.01	O=C1NC(=O)N(C=C1C)C2OC(CC2)CO
CACTVS 3.385	CC1=CN([CH]2CC[CH](CO)O2)C(=O)NC1=O
OpenEye OEToolkits 1.7.6	CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)CO

Name:

1-[(2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione;
3'-deoxy thymidine

ChEMBL:

CHEMBL444314

ZINC:

ZINC000000120584

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).