BioLiP

PDB

BioLiP

PDB CCD ID:

LQA

Number of entries in BioLiP:

Chemical formula:

C25 H23 N3 O4

InChI:

InChI=1S/C25H23N3O4/c1-14(2)32-21-5-4-15(8-22(21)29-3)17-10-20-18-11-24-23(30-13-31-24)9-16(18)6-7-28(20)25(27)19(17)12-26/h4-5,8-11,14,27H,6-7,13H2,1-3H3/b27-25-

InChIKey:

LVLOUZWLCDLTGX-RFBIWTDZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(ccc1OC(C)C)C2=C(C#N)C(=N)N3CCc4cc5OCOc5cc4C3=C2
OpenEye OEToolkits 2.0.6	[H]/N=C\1/C(=C(C=C2N1CCc3c2cc4c(c3)OCO4)c5ccc(c(c5)OC)OC(C)C)C#N
OpenEye OEToolkits 2.0.6	CC(C)Oc1ccc(cc1OC)C2=C(C(=N)N3CCc4cc5c(cc4C3=C2)OCO5)C#N

Name:

4-azanylidene-2-(3-methoxy-4-propan-2-yloxy-phenyl)-6,7-dihydro-[1,3]benzodioxolo[6,5-a]quinolizine-3-carbonitrile

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).