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BioLiP

PDB CCD ID: A1IA5
Number of entries in BioLiP: 6
Chemical formula: C11 H7 Cl N2 O4
InChI: InChI=1S/C11H7ClN2O4/c12-6-3-1-5(2-4-6)9-13-7(11(17)18)8(15)10(16)14-9/h1-4,15H,(H,17,18)(H,13,14,16)
InChIKey: XNDKQQKHTBDWNQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=NC(=C(C(=O)N2)O)C(=O)O)Cl
CACTVS 3.385OC(=O)C1=C(O)C(=O)NC(=N1)c2ccc(Cl)cc2
Name:2-(4-chlorophenyl)-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid
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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