BioLiP

PDB

BioLiP

PDB CCD ID:

Q41

Number of entries in BioLiP:

Chemical formula:

C30 H32 F N4 O3

InChI:

InChI=1S/C30H31FN4O3/c1-19-11-22(31)5-6-25(19)27-14-21(18-35-10-9-33(2)30(35)32)15-28-26(27)7-8-34(29(28)36)17-20-12-23(37-3)16-24(13-20)38-4/h5-6,9-16,32H,7-8,17-18H2,1-4H3/p+1

InChIKey:

PKONCIPMLLIAIL-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(CN2CCc3c(cc(C[n+]4ccn(C)c4N)cc3c5ccc(F)cc5C)C2=O)cc(OC)c1
ACDLabs 12.01	Cn1cc[n+](Cc2cc(c3CCN(Cc4cc(OC)cc(OC)c4)C(=O)c3c2)c2ccc(F)cc2C)c1N
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1c2cc(cc3c2CCN(C3=O)Cc4cc(cc(c4)OC)OC)C[n+]5ccn(c5N)C)F

Name:

2-amino-3-{[(5P)-2-[(3,5-dimethoxyphenyl)methyl]-5-(4-fluoro-2-methylphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-1-methyl-1H-imidazol-3-ium

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).