BioLiP

PDB

BioLiP

PDB CCD ID:

YC6

Number of entries in BioLiP:

Chemical formula:

C10 H12 N2 O6

InChI:

InChI=1S/C10H12N2O6/c13-3-5-2-12(10(17)11-9(5)16)8-1-6(15)7(4-14)18-8/h2-3,6-8,14-15H,1,4H2,(H,11,16,17)/t6-,7+,8-/m0/s1

InChIKey:

MVORBLZUGBSUNB-RNJXMRFFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1C(C(OC1N2C=C(C(=O)NC2=O)C=O)CO)O
CACTVS 3.385	OC[C@H]1O[C@@H](C[C@@H]1O)N2C=C(C=O)C(=O)NC2=O
OpenEye OEToolkits 2.0.7	C1[C@@H]([C@H](O[C@@H]1N2C=C(C(=O)NC2=O)C=O)CO)O
CACTVS 3.385	OC[CH]1O[CH](C[CH]1O)N2C=C(C=O)C(=O)NC2=O
ACDLabs 12.01	O=CC1=CN(C(=O)NC1=O)C1CC(O)C(CO)O1

Name:

1-(2-deoxy-alpha-D-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione

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).