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BioLiP

PDB CCD ID: 5QR
Number of entries in BioLiP: 1
Chemical formula: C14 H12 N2 O4
InChI: InChI=1S/C14H12N2O4/c1-16-8-10(5-6-12(16)17)13(18)15-11-4-2-3-9(7-11)14(19)20/h2-8H,1H3,(H,15,18)(H,19,20)
InChIKey: BLNCOMMFECMGRC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C=C(C=CC1=O)C(=O)Nc2cccc(c2)C(O)=O
OpenEye OEToolkits 2.0.4CN1C=C(C=CC1=O)C(=O)Nc2cccc(c2)C(=O)O
Name:3-[(1-methyl-6-oxidanylidene-pyridin-3-yl)carbonylamino]benzoic acid
ChEMBL: CHEMBL4218324
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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