BioLiP

PDB

BioLiP

PDB CCD ID:

A1JGT

Number of entries in BioLiP:

Chemical formula:

C22 H22 F N3 O2 S

InChI:

InChI=1S/C22H22FN3O2S/c23-20-8-4-9-21-19(20)11-14-26(21)22(27)25(16-18-10-12-24-29-18)13-5-15-28-17-6-2-1-3-7-17/h1-4,6-10,12H,5,11,13-16H2

InChIKey:

WXAUFINAUCZLAN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)OCCCN(Cc2ccns2)C(=O)N3CCc4c3cccc4F
CACTVS 3.385	Fc1cccc2N(CCc12)C(=O)N(CCCOc3ccccc3)Cc4sncc4

Name:

4-fluoranyl-~{N}-(3-phenoxypropyl)-~{N}-(1,2-thiazol-5-ylmethyl)-2,3-dihydroindole-1-carboxamide

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).