BioLiP

PDB

BioLiP

PDB CCD ID:

IYI

Number of entries in BioLiP:

Chemical formula:

C35 H42 F3 N4 O8 S

InChI:

InChI=1S/C35H41F3N4O8S/c1-41(2)24-9-12-27-30(21-24)50-31-22-25(42(3)4)10-13-28(31)32(27)29-20-23(8-11-26(29)34(44)45)33(43)39-15-17-49-19-18-48-16-7-5-6-14-40-51(46,47)35(36,37)38/h8-13,20-22,40H,5-7,14-19H2,1-4H3,(H-,39,43,44,45)/p+1

InChIKey:

QNUHBXCAJKIQSP-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCNS(=O)(=O)C(F)(F)F
CACTVS 3.385	CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCCN[S](=O)(=O)C(F)(F)F)=[N+](C)C)c1

Name:

[9-[2-carboxy-5-[2-[2-[5-(trifluoromethylsulfonylamino)pentoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium

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).