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BioLiP

PDB CCD ID: 4BI
Number of entries in BioLiP: 2
Chemical formula: C22 H22 Cl N O3
InChI: InChI=1S/C22H22ClNO3/c1-13-18(20(21(25)26)27-22(2,3)4)19(14-9-11-15(23)12-10-14)16-7-5-6-8-17(16)24-13/h5-12,20H,1-4H3,(H,25,26)/t20-/m0/s1
InChIKey: BCLKGXWEVQRUHG-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nc2ccccc2c(c3ccc(Cl)cc3)c1[C@H](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 1.7.6Cc1c(c(c2ccccc2n1)c3ccc(cc3)Cl)C(C(=O)O)OC(C)(C)C
OpenEye OEToolkits 1.7.6Cc1c(c(c2ccccc2n1)c3ccc(cc3)Cl)[C@@H](C(=O)O)OC(C)(C)C
CACTVS 3.385Cc1nc2ccccc2c(c3ccc(Cl)cc3)c1[CH](OC(C)(C)C)C(O)=O
ACDLabs 12.01O=C(O)C(OC(C)(C)C)c1c(c2ccccc2nc1C)c3ccc(Cl)cc3
Name:(2S)-tert-butoxy[4-(4-chlorophenyl)-2-methylquinolin-3-yl]ethanoic acid
ChEMBL: CHEMBL3259898
ZINC: ZINC000098208482
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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