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BioLiP

PDB CCD ID: 976
Number of entries in BioLiP: 1
Chemical formula: C21 H20 Cl N O2
InChI: InChI=1S/C21H20ClNO2/c1-3-7-16(21(24)25)19-13(2)23-18-11-10-15(22)12-17(18)20(19)14-8-5-4-6-9-14/h4-6,8-12,16H,3,7H2,1-2H3,(H,24,25)/t16-/m0/s1
InChIKey: XRPUJSGGRFQZPJ-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC[C@@H](c1c(nc2ccc(cc2c1c3ccccc3)Cl)C)C(=O)O
OpenEye OEToolkits 1.7.0CCCC(c1c(nc2ccc(cc2c1c3ccccc3)Cl)C)C(=O)O
CACTVS 3.352CCC[CH](C(O)=O)c1c(C)nc2ccc(Cl)cc2c1c3ccccc3
CACTVS 3.352CCC[C@H](C(O)=O)c1c(C)nc2ccc(Cl)cc2c1c3ccccc3
Name:(2S)-2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid
ChEMBL: CHEMBL1230654
ZINC: ZINC000058638718
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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