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BioLiP

PDB CCD ID: P1J
Number of entries in BioLiP: 2
Chemical formula: C8 H9 N3 O5
InChI: InChI=1S/C8H9N3O5/c12-5-3-4(10-8(16)11-5)7(15)9-2-1-6(13)14/h3H,1-2H2,(H,9,15)(H,13,14)(H2,10,11,12,16)
InChIKey: HLVBXSGXJVQJGW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCNC(=O)C1=CC(=O)NC(=O)N1
ACDLabs 12.01C(C(O)=O)CNC(C=1NC(=O)NC(C=1)=O)=O
OpenEye OEToolkits 2.0.7C1=C(NC(=O)NC1=O)C(=O)NCCC(=O)O
Name:N-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-beta-alanine
ZINC: ZINC000001087986
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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