BioLiP

PDB

BioLiP

PDB CCD ID:

M2O

Number of entries in BioLiP:

Chemical formula:

C19 H27 N2 O3

InChI:

InChI=1S/C19H26N2O3/c1-12-8-15(13(2)21(5)19(12)22)14-9-17(23-6)16(11-20(3)4)18(10-14)24-7/h8-10H,11H2,1-7H3/p+1

InChIKey:

GQTWFQWDINXZPP-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=CC(=C(N(C1=O)C)C)c2cc(c(c(c2)OC)C[NH+](C)C)OC
CACTVS 3.385	COc1cc(cc(OC)c1C[NH+](C)C)C2=C(C)N(C)C(=O)C(=C2)C

Name:

[2,6-dimethoxy-4-(1,2,5-trimethyl-6-oxidanylidene-pyridin-3-yl)phenyl]methyl-dimethyl-azanium

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).