BioLiP

PDB

BioLiP

PDB CCD ID:

QYP

Number of entries in BioLiP:

Chemical formula:

C16 H20 Br N O3

InChI:

InChI=1S/C16H20BrNO3/c1-2-3-4-5-8-16(15(20)21)10-14(19)18-13-7-6-11(17)9-12(13)16/h6-7,9H,2-5,8,10H2,1H3,(H,18,19)(H,20,21)/t16-/m0/s1

InChIKey:

YITBTWRVCLUBSR-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCC[C@@]1(CC(=O)Nc2c1cc(cc2)Br)C(=O)O
CACTVS 3.385	CCCCCC[C]1(CC(=O)Nc2ccc(Br)cc12)C(O)=O
CACTVS 3.385	CCCCCC[C@@]1(CC(=O)Nc2ccc(Br)cc12)C(O)=O
OpenEye OEToolkits 2.0.7	CCCCCCC1(CC(=O)Nc2c1cc(cc2)Br)C(=O)O
ACDLabs 12.01	O=C(O)C1(CC(=O)Nc2ccc(Br)cc21)CCCCCC

Name:

(4S)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic 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).