BioLiP

PDB

BioLiP

PDB CCD ID:

V8C

Number of entries in BioLiP:

Chemical formula:

C25 H23 N3 O4

InChI:

InChI=1S/C25H23N3O4/c1-27(2)15-6-9-18-21(12-15)32-22-13-16(28(3)4)7-10-19(22)23(18)17-8-5-14(24(26)29)11-20(17)25(30)31/h5-13H,1-4H3,(H2-,26,29,30,31)

InChIKey:

TZKHAYIVKGBSEZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccc(cc4C([O-])=O)C(N)=O)=[N+](C)C)c1
OpenEye OEToolkits 2.0.7	CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4ccc(cc4C(=O)[O-])C(=O)N

Name:

5-aminocarbonyl-2-[3-(dimethylamino)-6-dimethylazaniumylidene-xanthen-9-yl]benzoate

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).