BioLiP

PDB

BioLiP

PDB CCD ID:

ROS

Number of entries in BioLiP:

Chemical formula:

C23 H23 N2 O

InChI:

InChI=1S/C23H23N2O/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16/h5-15H,1-4H3/q+1

InChIKey:

NGSXFKKYKWBNPO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O2c1cc(ccc1C(=C3C2=CC(=[N+](/C)C)\C=C3)c4ccccc4)N(C)C
OpenEye OEToolkits 1.5.0	CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4ccccc4
CACTVS 3.341	CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccccc4)=[N+](C)C)c1

Name:

N,N'-TETRAMETHYL-ROSAMINE;
(6-DIMETHYLAMINO-9-PHENYL-XANTHEN-3-YLIDENE)-DIMETHYL-AMMONIUM

ChEMBL:

CHEMBL1235717

ZINC:

ZINC000008577555

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).