BioLiP

PDB

BioLiP

PDB CCD ID:

R6B

Number of entries in BioLiP:

Chemical formula:

C23 H27 N O2

InChI:

InChI=1S/C23H27NO2/c1-16(2)24-14-13-23(3,4)20-15-19(10-11-21(20)24)18-8-5-17(6-9-18)7-12-22(25)26/h5-12,15-16H,13-14H2,1-4H3,(H,25,26)/b12-7+

InChIKey:

CBXGBVMKROHWAL-KPKJPENVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)N1CCC(c2c1ccc(c2)c3ccc(cc3)C=CC(=O)O)(C)C
OpenEye OEToolkits 2.0.7	CC(C)N1CCC(c2c1ccc(c2)c3ccc(cc3)/C=C/C(=O)O)(C)C
CACTVS 3.385	CC(C)N1CCC(C)(C)c2cc(ccc12)c3ccc(\C=C\C(O)=O)cc3
CACTVS 3.385	CC(C)N1CCC(C)(C)c2cc(ccc12)c3ccc(C=CC(O)=O)cc3

Name:

(~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic 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).