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BioLiP

PDB CCD ID: XRO
Number of entries in BioLiP: 2
Chemical formula: C15 H13 N3 O4
InChI: InChI=1S/C15H13N3O4/c16-8-7-10-3-1-9(2-4-10)5-6-11-12(14(20)21)17-15(22)18-13(11)19/h1-4H,5-7H2,(H,20,21)(H2,17,18,19,22)
InChIKey: HLSGPFKGIFERQZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)CC#N
ACDLabs 12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)CC#N
CACTVS 3.370OC(=O)C1=C(CCc2ccc(CC#N)cc2)C(=O)NC(=O)N1
Name:5-{2-[4-(cyanomethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
ChEMBL: CHEMBL3990961
ZINC: ZINC000095920758
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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