BioLiP

PDB

BioLiP

PDB CCD ID:

A1BC9

Number of entries in BioLiP:

Chemical formula:

C27 H29 N4 O6 S

InChI:

InChI=1S/C27H29N4O6S/c1-29(2)17-8-11-20-23(14-17)37-24-15-18(30(3)4)9-12-21(24)25(20)22-13-16(27(33)34)7-10-19(22)26(32)28-38(35,36)31(5)6/h7-15H,1-6H3,(H,28,32)(H,33,34)

InChIKey:

WYGUIDZIZZOQBY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(=O)N[S](=O)(=O)N(C)C)C(O)=O)=[N](C)C)c1
OpenEye OEToolkits 3.1.0.0	CN(C)c1ccc2c(c1)OC3=CC(=[N](C)C)C=CC3=C2c4cc(ccc4C(=O)NS(=O)(=O)N(C)C)C(=O)O

Name:

3-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)xanthen-9-yl]-4-(dimethylsulfamoylcarbamoyl)benzoic acid

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).