BioLiP

PDB

BioLiP

PDB CCD ID:

V6T

Number of entries in BioLiP:

Chemical formula:

C22 H26 N3 O4

InChI:

InChI=1S/C22H25N3O4/c1-14-23-18(11-15-12-19(28-5)21(26)20(13-15)29-6)22(27)24(14)16-7-9-17(10-8-16)25(2,3)4/h7-13H,1-6H3/p+1

InChIKey:

SMSBZPALSUJZFM-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=N/C(=C\c2cc(c(c(c2)OC)O)OC)/C(=O)N1c3ccc(cc3)[N+](C)(C)C
OpenEye OEToolkits 2.0.7	CC1=NC(=Cc2cc(c(c(c2)OC)O)OC)C(=O)N1c3ccc(cc3)[N+](C)(C)C
CACTVS 3.385	COc1cc(cc(OC)c1O)C=C2N=C(C)N(C2=O)c3ccc(cc3)[N+](C)(C)C
CACTVS 3.385	COc1cc(cc(OC)c1O)/C=C/2N=C(C)N(C/2=O)c3ccc(cc3)[N+](C)(C)C

Name:

DMHBI+;
5-[(3,5-dimethoxy-4-oxidanyl-phenyl)methyl]-2-methyl-3-[4-(trimethyl-$l^{4}-azanyl)phenyl]-2~{H}-imidazol-4-one

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).