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BioLiP

PDB CCD ID: GE7
Number of entries in BioLiP: 4
Chemical formula: C23 H25 N O3
InChI: InChI=1S/C23H25NO3/c1-14-10-12-16(13-11-14)20-17-8-6-7-9-18(17)24-15(2)19(20)21(22(25)26)27-23(3,4)5/h6-13,21H,1-5H3,(H,25,26)/t21-/m0/s1
InChIKey: ORZNQMRZCHOXIM-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1)c2c3ccccc3nc(C)c2[CH](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)c2c3ccccc3nc(c2[C@@H](C(=O)O)OC(C)(C)C)C
ACDLabs 12.01O=C(O)C(OC(C)(C)C)c1c(c2ccccc2nc1C)c1ccc(C)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)c2c3ccccc3nc(c2C(C(=O)O)OC(C)(C)C)C
CACTVS 3.385Cc1ccc(cc1)c2c3ccccc3nc(C)c2[C@H](OC(C)(C)C)C(O)=O
Name:(2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid
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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