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BioLiP

PDB CCD ID: ON1
Number of entries in BioLiP: 1
Chemical formula: C12 H8 Cl2 N2 O4
InChI: InChI=1S/C12H8Cl2N2O4/c13-6-2-1-5(3-7(6)14)4-8-15-9(12(19)20)10(17)11(18)16-8/h1-3,17H,4H2,(H,19,20)(H,15,16,18)
InChIKey: OZDSTVKQUHMIRA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352OC(=O)c1nc(Cc2ccc(Cl)c(Cl)c2)nc(O)c1O
OpenEye OEToolkits 1.7.0c1cc(c(cc1Cc2nc(c(c(n2)O)O)C(=O)O)Cl)Cl
ACDLabs 11.02O=C(O)c1nc(nc(O)c1O)Cc2cc(Cl)c(Cl)cc2
Name:2-(3,4-dichlorobenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid
ChEMBL: CHEMBL551212
ZINC: ZINC000042920129
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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