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BioLiP Library

PDB CCD ID: AJ8
Number of entries in BioLiP: 2
Chemical formula: C17 H12 Cl N O3
InChI: InChI=1S/C17H12ClNO3/c1-9-6-16(20)19-15-8-10(2-4-12(9)15)13-5-3-11(17(21)22)7-14(13)18/h2-8H,1H3,(H,19,20)(H,21,22)
InChIKey: PGFIIDLKOWRJOX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c3ccc(c1ccc2c(c1)NC(=O)C=C2C)c(Cl)c3
OpenEye OEToolkits 1.7.6CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)O
CACTVS 3.370CC1=CC(=O)Nc2cc(ccc12)c3ccc(cc3Cl)C(O)=O
Name:3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzoic acid
ChEMBL: CHEMBL2381637
ZINC: ZINC000095921060
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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