BioLiP

PDB

BioLiP

PDB CCD ID:

A1AO7

Number of entries in BioLiP:

Chemical formula:

C22 H19 F N2 O4 S

InChI:

InChI=1S/C22H19FN2O4S/c1-30(28,29)24-12-19-18-11-16(23)9-10-20(18)25(21(19)22(26)27)13-15-7-4-6-14-5-2-3-8-17(14)15/h2-11,24H,12-13H2,1H3,(H,26,27)

InChIKey:

YAMSMRYSISDZSF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CS(=O)(=O)NCc1c2cc(ccc2n(c1C(=O)O)Cc3cccc4c3cccc4)F
CACTVS 3.385	C[S](=O)(=O)NCc1c2cc(F)ccc2n(Cc3cccc4ccccc34)c1C(O)=O
ACDLabs 12.01	CS(=O)(=O)NCc1c2cc(F)ccc2n(Cc2cccc3ccccc32)c1C(=O)O

Name:

5-fluoro-3-[(methanesulfonamido)methyl]-1-[(naphthalen-1-yl)methyl]-1H-indole-2-carboxylic 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).