BioLiP

PDB

BioLiP

PDB CCD ID:

GE7

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	Cc1ccc(cc1)c2c3ccccc3nc(C)c2[CH](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)c2c3ccccc3nc(c2[C@@H](C(=O)O)OC(C)(C)C)C
ACDLabs 12.01	O=C(O)C(OC(C)(C)C)c1c(c2ccccc2nc1C)c1ccc(C)cc1
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)c2c3ccccc3nc(c2C(C(=O)O)OC(C)(C)C)C
CACTVS 3.385	Cc1ccc(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, Lydia 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).