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BioLiP

PDB CCD ID: 0L9
Number of entries in BioLiP: 2
Chemical formula: C19 H15 Br Cl N O3
InChI: InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)/t18-/m0/s1
InChIKey: BNDPDYQQAJUJPY-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(c2cc(ccc2n1)Br)c3ccc(cc3)Cl)C(C(=O)O)OC
ACDLabs 12.01O=C(O)C(OC)c1c(c2cc(Br)ccc2nc1C)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6Cc1c(c(c2cc(ccc2n1)Br)c3ccc(cc3)Cl)[C@@H](C(=O)O)OC
CACTVS 3.370CO[CH](C(O)=O)c1c(C)nc2ccc(Br)cc2c1c3ccc(Cl)cc3
CACTVS 3.370CO[C@H](C(O)=O)c1c(C)nc2ccc(Br)cc2c1c3ccc(Cl)cc3
Name:(2S)-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl](methoxy)ethanoic acid
ChEMBL: CHEMBL3259893
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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