BioLiP

PDB

BioLiP

PDB CCD ID:

A1EPF

Number of entries in BioLiP:

Chemical formula:

C29 H31 N7 O2

InChI:

InChI=1S/C29H31N7O2/c1-3-28(37)32-21-7-8-22-24(19-34(2)27(22)15-21)23-5-4-6-25-29(23)33-26(17-30-25)20-16-31-36(18-20)10-9-35-11-13-38-14-12-35/h4-8,15-19H,3,9-14H2,1-2H3,(H,32,37)

InChIKey:

MZNNPOZDHTXUDT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)Nc1ccc2c(c1)n(C)cc2c3cccc4ncc(nc34)c5cnn(CCN6CCOCC6)c5
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1ccc2c(c1)n(cc2c3cccc4c3nc(cn4)c5cnn(c5)CCN6CCOCC6)C

Name:

~{N}-[1-methyl-3-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinoxalin-5-yl]indol-6-yl]propanamide

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).