BioLiP

PDB

BioLiP

PDB CCD ID:

A1ARO

Number of entries in BioLiP:

Chemical formula:

C27 H31 F3 N4 O3 S

InChI:

InChI=1S/C27H31F3N4O3S/c1-33-14-11-19(12-15-33)32-23-7-4-8-25-22(23)16-20(34(25)18-27(28,29)30)6-5-13-31-24-10-9-21(38(3,35)36)17-26(24)37-2/h4,7-10,16-17,19,31-32H,11-15,18H2,1-3H3

InChIKey:

DOABMJPEKOGHQB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCC(CC1)Nc2cccc3c2cc(n3CC(F)(F)F)C#CCNc4ccc(cc4OC)S(=O)(=O)C
CACTVS 3.385	COc1cc(ccc1NCC#Cc2cc3c(NC4CCN(C)CC4)cccc3n2CC(F)(F)F)[S](C)(=O)=O
ACDLabs 12.01	CN1CCC(Nc2cccc3n(CC(F)(F)F)c(C#CCNc4ccc(cc4OC)S(C)(=O)=O)cc23)CC1

Name:

2-{3-[4-(methanesulfonyl)-2-methoxyanilino]prop-1-yn-1-yl}-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-indol-4-amine

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).