BioLiP

PDB

BioLiP

PDB CCD ID:

A1EI4

Number of entries in BioLiP:

Chemical formula:

C24 H23 N2 O3

InChI:

InChI=1S/C24H22N2O3/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28/h5-14H,1-4H3/p+1

InChIKey:

ABZLKHKQJHEPAX-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4ccccc4C(=O)O
CACTVS 3.385	CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccccc4C(O)=O)=[N+](C)C)c1

Name:

[9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium;
9-(2-carboxyphenyl)-3,6-bis(dimethylamino)xanthylium

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).