BioLiP

PDB

BioLiP

PDB CCD ID:

A1IXX

Number of entries in BioLiP:

Chemical formula:

C24 H27 N3 O3

InChI:

InChI=1S/C24H27N3O3/c1-26(2)24(11-14-30-15-12-24)17-25-22(28)20-8-9-21-19(16-20)10-13-27(21)23(29)18-6-4-3-5-7-18/h3-10,13,16H,11-12,14-15,17H2,1-2H3,(H,25,28)

InChIKey:

XGNCGYKTOSZKDU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)C1(CCOCC1)CNC(=O)c2ccc3n(ccc3c2)C(=O)c4ccccc4
OpenEye OEToolkits 2.0.7	CN(C)C1(CCOCC1)CNC(=O)c2ccc3c(c2)ccn3C(=O)c4ccccc4

Name:

~{N}-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(phenylcarbonyl)indole-5-carboxamide;
(1-benzoyl-N-((4-(dimethylamino)tetrahydro-2H-pyran-4-yl)methyl)indoline-5-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).