BioLiP

PDB

BioLiP

PDB CCD ID:

JLO

Number of entries in BioLiP:

Chemical formula:

C18 H21 N O

InChI:

InChI=1S/C18H21NO/c1-14(8-11-20)6-7-15-12-16-4-2-9-19-10-3-5-17(13-15)18(16)19/h6-8,11-13H,2-5,9-10H2,1H3/b7-6+,14-8+

InChIKey:

LJFLJZQWTCHPOI-MDVYSFJGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=CC=O)C=Cc1cc2c3c(c1)CCCN3CCC2
CACTVS 3.385	CC(=CC=O)C=Cc1cc2CCCN3CCCc(c1)c23
CACTVS 3.385	CC(=C/C=O)\C=C\c1cc2CCCN3CCCc(c1)c23
ACDLabs 12.01	c13cc(cc2c1N(CCC2)CCC3)[C@H]=C/C(C)=C/C=O
OpenEye OEToolkits 2.0.6	C/C(=C\C=O)/C=C/c1cc2c3c(c1)CCCN3CCC2

Name:

(2E,4E)-3-methyl-5-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)penta-2,4-dienal

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).