BioLiP

PDB

BioLiP

PDB CCD ID:

A1AOQ

Number of entries in BioLiP:

Chemical formula:

C22 H19 F N2 O3 S

InChI:

InChI=1S/C22H19FN2O3S/c1-24(2)20(26)10-17-15-5-3-4-6-18(15)25(21(17)22(27)28)11-13-12-29-19-8-7-14(23)9-16(13)19/h3-9,12H,10-11H2,1-2H3,(H,27,28)

InChIKey:

VDHHSOSUYGDVJL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)C(=O)Cc1c2ccccc2n(Cc3csc4ccc(F)cc34)c1C(O)=O
OpenEye OEToolkits 2.0.7	CN(C)C(=O)Cc1c2ccccc2n(c1C(=O)O)Cc3csc4c3cc(cc4)F
ACDLabs 12.01	CN(C)C(=O)Cc1c2ccccc2n(Cc2csc3ccc(F)cc32)c1C(=O)O

Name:

3-[2-(dimethylamino)-2-oxoethyl]-1-[(5-fluoro-1-benzothiophen-3-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).