BioLiP

PDB

BioLiP

PDB CCD ID:

2DH

Number of entries in BioLiP:

Chemical formula:

C19 H15 F3 N2 O6 S

InChI:

InChI=1S/C19H15F3N2O6S/c1-30-13-4-7-15-11(8-13)9-16(24(15)10-17(25)26)18(27)23-31(28,29)14-5-2-12(3-6-14)19(20,21)22/h2-9H,10H2,1H3,(H,23,27)(H,25,26)

InChIKey:

DLVZBWPTLGVTNH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)c3ccc(cc3)C(F)(F)F
CACTVS 3.385	COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(cc3)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1ccc(cc1)S(=O)(=O)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O

Name:

[5-methoxy-2-({[4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid

ZINC:

ZINC000098208130

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).