BioLiP

PDB

BioLiP

PDB CCD ID:

EDV

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O5

InChI:

InChI=1S/C12H14N2O5/c1-3-7-4-14(12(18)13-10(7)17)11-6(2)9(16)8(5-15)19-11/h1,4,6,8-9,11,15-16H,5H2,2H3,(H,13,17,18)/t6-,8+,9-,11+/m0/s1

InChIKey:

HBALXYGFMJGYHQ-GTQWGBSQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1C(C(OC1N2C=C(C(=O)NC2=O)C#C)CO)O
OpenEye OEToolkits 1.7.6	C[C@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#C)CO)O
ACDLabs 12.01	O=C1NC(=O)N(C=C1C#C)C2OC(C(O)C2C)CO
CACTVS 3.385	C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N2C=C(C#C)C(=O)NC2=O
CACTVS 3.385	C[CH]1[CH](O)[CH](CO)O[CH]1N2C=C(C#C)C(=O)NC2=O

Name:

1-(2-deoxy-2-methyl-beta-D-arabinofuranosyl)-5-ethynylpyrimidine-2,4(1H,3H)-dione;
(2'S)-2'-DEOXY-2'-METHYL-5-ETHYNYLURIDINE

ZINC:

ZINC000038978815

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).