BioLiP

PDB

BioLiP

PDB CCD ID:

TQ2

Number of entries in BioLiP:

Chemical formula:

C24 H27 N O3

InChI:

InChI=1S/C24H27NO3/c1-14-11-12-17(13-15(14)2)21-18-9-7-8-10-19(18)25-16(3)20(21)22(23(26)27)28-24(4,5)6/h7-13,22H,1-6H3,(H,26,27)/t22-/m0/s1

InChIKey:

HGSMBBVZYWHGQB-QFIPXVFZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(OC(C)(C)C)c1c(c2ccccc2nc1C)c3ccc(c(c3)C)C
CACTVS 3.370	Cc1ccc(cc1C)c2c3ccccc3nc(C)c2[C@H](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1C)c2c3ccccc3nc(c2C(C(=O)O)OC(C)(C)C)C
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1C)c2c3ccccc3nc(c2[C@@H](C(=O)O)OC(C)(C)C)C
CACTVS 3.370	Cc1ccc(cc1C)c2c3ccccc3nc(C)c2[CH](OC(C)(C)C)C(O)=O

Name:

(2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinolin-3-yl]ethanoic acid

ChEMBL:

CHEMBL5277931

ZINC:

ZINC000095921140

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).