BioLiP

PDB

BioLiP

PDB CCD ID:

Q7S

Number of entries in BioLiP:

Chemical formula:

C10 H14 N4 O4

InChI:

InChI=1S/C10H14N4O4/c1-6(16)5-12-7-8(11-3-2-4-15)13-10(18)14-9(7)17/h5,15H,2-4H2,1H3,(H3,11,13,14,17,18)/b12-5+

InChIKey:

RCQDRIITDZKOID-LFYBBSHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)C=NC1=C(NC(=O)NC1=O)NCCCO
OpenEye OEToolkits 2.0.7	CC(=O)/C=N/C1=C(NC(=O)NC1=O)NCCCO
CACTVS 3.385	CC(=O)C=NC1=C(NCCCO)NC(=O)NC1=O
ACDLabs 12.01	C(=O)([C@H]=NC=1C(=O)NC(NC=1NCCCO)=O)C

Name:

6-[(3-hydroxypropyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-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).