BioLiP

PDB

BioLiP

PDB CCD ID:

6FE

Number of entries in BioLiP:

Chemical formula:

C24 H28 N2 O

InChI:

InChI=1S/C24H28N2O/c1-25(2)21-12-6-18(7-13-21)24(20-10-16-23(27-5)17-11-20)19-8-14-22(15-9-19)26(3)4/h6-17,21H,1-5H3/b24-18-/t21-/m0/s1

InChIKey:

FEUHGUIYUWEJCH-JHGYQWQCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CN(C)c1ccc(cc1)C(=C2C=CC(C=C2)N(C)C)c3ccc(cc3)OC
CACTVS 3.385	COc1ccc(cc1)[C](=[C]2C=C[CH](C=C2)N(C)C)c3ccc(cc3)N(C)C
CACTVS 3.385	COc1ccc(cc1)[C](=[C@]2C=C[CH](C=C2)N(C)C)c3ccc(cc3)N(C)C

Name:

4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphenyl)methyl]-N,N-dimethyl-aniline;
MALACHITE GREEN DERIVATIVE MG-2P

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).