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BioLiP

PDB CCD ID: N18
Number of entries in BioLiP: 2
Chemical formula: C9 H11 N3 O5
InChI: InChI=1S/C9H11N3O5/c1-17-7(14)2-3-10-8(15)5-4-6(13)12-9(16)11-5/h4H,2-3H2,1H3,(H,10,15)(H2,11,12,13,16)
InChIKey: OQKCUQQTEDLJJP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		COC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1
ACDLabs 12.01N(CCC(OC)=O)C(C=1NC(=O)NC(C=1)=O)=O
Name:methyl N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alaninate
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).
  • 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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