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BioLiP

PDB CCD ID: Q7S
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)C=NC1=C(NC(=O)NC1=O)NCCCO
OpenEye OEToolkits 2.0.7CC(=O)/C=N/C1=C(NC(=O)NC1=O)NCCCO
CACTVS 3.385CC(=O)C=NC1=C(NCCCO)NC(=O)NC1=O
ACDLabs 12.01C(=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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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