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BioLiP

PDB CCD ID: 581
Number of entries in BioLiP: 8
Chemical formula: C13 H11 N3 O5
InChI: InChI=1S/C13H11N3O5/c1-6(17)14-8-4-2-3-7(5-8)11-15-9(13(20)21)10(18)12(19)16-11/h2-5,18H,1H3,(H,14,17)(H,20,21)(H,15,16,19)
InChIKey: YVWVRDSWELUHOD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)Nc1cccc(c1)C2=NC(=C(C(=O)N2)O)C(=O)O
ACDLabs 12.01O=C2C(O)=C(N=C(c1cccc(NC(=O)C)c1)N2)C(=O)O
CACTVS 3.370CC(=O)Nc1cccc(c1)C2=NC(=C(O)C(=O)N2)C(O)=O
Name:2-[3-(acetylamino)phenyl]-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid
ChEMBL: CHEMBL2040562
ZINC: ZINC000084704406
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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