SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C9 H14 N2 O4

InChI:

InChI=1S/C9H14N2O4/c1-5-7(2-6(3-12)4-13)10-9(15)11-8(5)14/h6,12-13H,2-4H2,1H3,(H2,10,11,14,15)

InChIKey:

CLCPDSJUXHDRGX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C1NC(=C(C(=O)N1)C)CC(CO)CO
CACTVS 3.341	CC1=C(CC(CO)CO)NC(=O)NC1=O
OpenEye OEToolkits 1.5.0	CC1=C(NC(=O)NC1=O)CC(CO)CO

Name:

6-[3-HYDROXY-2-(HYDROXYMETHYL)PROPYL]-5-METHYL-2,4(1H,3H)-PYRIMIDINEDIONE;
6-(DIHYDROXY-ISOBUTYL)-THYMINE

DrugBank:

ZINC:

ZINC000002046904

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).