BioLiP

PDB

BioLiP

PDB CCD ID:

I7C

Number of entries in BioLiP:

Chemical formula:

C7 H8 F3 N3 O4 S2

InChI:

InChI=1S/C7H8F3N3O4S2/c8-7(9,10)3-1-4(11)6(19(13,16)17)2-5(3)18(12,14)15/h1-2H,11H2,(H2,12,14,15)(H2,13,16,17)

InChIKey:

KRVABEGPNKGLOT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=S(=O)(c1cc(c(cc1N)C(F)(F)F)S(=O)(=O)N)N
CACTVS 3.341	Nc1cc(c(cc1[S](N)(=O)=O)[S](N)(=O)=O)C(F)(F)F
OpenEye OEToolkits 1.5.0	c1c(c(cc(c1N)S(=O)(=O)N)S(=O)(=O)N)C(F)(F)F

Name:

4-AMINO-6-(TRIFLUOROMETHYL)BENZENE-1,3-DISULFONAMIDE

ChEMBL:

CHEMBL418

ZINC:

ZINC000001676919

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).