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BioLiP Library

PDB CCD ID: 65Y
Number of entries in BioLiP: 1
Chemical formula: C22 H22 Cl N O2
InChI: InChI=1S/C22H22ClNO2/c1-12(2)14-6-5-7-15(10-14)19-17-11-16(23)8-9-18(17)24-21(13(3)4)20(19)22(25)26/h5-13H,1-4H3,(H,25,26)
InChIKey: XQQNZRIFDBMKDY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1cccc(c1)c2c3cc(Cl)ccc3nc(C(C)C)c2C(O)=O
ACDLabs 12.01c2c3c(c1cccc(C(C)C)c1)c(c(C(C)C)nc3ccc2Cl)C(=O)O
OpenEye OEToolkits 2.0.4CC(C)c1cccc(c1)c2c3cc(ccc3nc(c2C(=O)O)C(C)C)Cl
Name:6-Chloro-2-isopropyl-4-(3-isopropyl-phenyl)-quinoline-3-carboxylic acid
ZINC: ZINC000205465675
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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