BioLiP

PDB

BioLiP

PDB CCD ID:

JTU

Number of entries in BioLiP:

Chemical formula:

C21 H20 Br N O2

InChI:

InChI=1S/C21H20BrNO2/c1-4-12(2)14-5-7-15(8-6-14)20-13(3)19(21(24)25)17-11-16(22)9-10-18(17)23-20/h5-12H,4H2,1-3H3,(H,24,25)/t12-/m1/s1

InChIKey:

YMJMVVCOCCXSSD-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC[C@@H](C)c1ccc(cc1)c2c(c(c3cc(ccc3n2)Br)C(=O)O)C
CACTVS 3.370	CC[CH](C)c1ccc(cc1)c2nc3ccc(Br)cc3c(C(O)=O)c2C
OpenEye OEToolkits 1.7.6	CCC(C)c1ccc(cc1)c2c(c(c3cc(ccc3n2)Br)C(=O)O)C
CACTVS 3.370	CC[C@@H](C)c1ccc(cc1)c2nc3ccc(Br)cc3c(C(O)=O)c2C
ACDLabs 12.01	O=C(O)c1c3cc(Br)ccc3nc(c1C)c2ccc(cc2)C(C)CC

Name:

6-bromo-2-{4-[(2R)-butan-2-yl]phenyl}-3-methylquinoline-4-carboxylic acid

ZINC:

ZINC000002735561

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).