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BioLiP

PDB CCD ID: TQX
Number of entries in BioLiP: 1
Chemical formula: C26 H28 F N O4
InChI: InChI=1S/C26H28FNO4/c1-14-16-10-8-12-31-23(16)19(27)13-18(14)22-17-9-6-7-11-20(17)28-15(2)21(22)24(25(29)30)32-26(3,4)5/h6-7,9,11,13,24H,8,10,12H2,1-5H3,(H,29,30)/t24-/m0/s1
InChIKey: FPVPQIOUSAJQDM-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1nc2ccccc2c(c3cc(F)c4OCCCc4c3C)c1[C@H](OC(C)(C)C)C(O)=O
CACTVS 3.370Cc1nc2ccccc2c(c3cc(F)c4OCCCc4c3C)c1[CH](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 1.7.6Cc1c(cc(c2c1CCCO2)F)c3c4ccccc4nc(c3C(C(=O)O)OC(C)(C)C)C
OpenEye OEToolkits 1.7.6Cc1c(cc(c2c1CCCO2)F)c3c4ccccc4nc(c3[C@@H](C(=O)O)OC(C)(C)C)C
ACDLabs 12.01O=C(O)C(OC(C)(C)C)c4c(nc1c(cccc1)c4c3cc(F)c2OCCCc2c3C)C
Name:(2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid
ChEMBL: CHEMBL2180481
ZINC: ZINC000095575709
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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