BioLiP

PDB

BioLiP

PDB CCD ID:

WML

Number of entries in BioLiP:

Chemical formula:

C16 H20 Br N O3

InChI:

InChI=1S/C16H20BrNO3/c1-2-3-4-5-6-11-14(16(20)21)12-9-10(17)7-8-13(12)18-15(11)19/h7-9,11,14H,2-6H2,1H3,(H,18,19)(H,20,21)/t11-,14+/m0/s1

InChIKey:

DBAIWLVICDVEDN-SMDDNHRTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCC[C@H]1[C@@H](C(O)=O)c2cc(Br)ccc2NC1=O
OpenEye OEToolkits 2.0.7	CCCCCC[C@H]1[C@@H](c2cc(ccc2NC1=O)Br)C(=O)O
OpenEye OEToolkits 2.0.7	CCCCCCC1C(c2cc(ccc2NC1=O)Br)C(=O)O
ACDLabs 12.01	O=C(O)C1c2cc(Br)ccc2NC(=O)C1CCCCCC
CACTVS 3.385	CCCCCC[CH]1[CH](C(O)=O)c2cc(Br)ccc2NC1=O

Name:

(3S,4R)-6-bromo-3-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).