BioLiP

PDB

BioLiP

PDB CCD ID:

IYN

Number of entries in BioLiP:

Chemical formula:

C20 H22 N4

InChI:

InChI=1S/C20H22N4/c1-15-17(23-19-7-3-2-6-18(19)22-15)10-9-16-11-13-24(14-16)20-8-4-5-12-21-20/h2-8,12,16H,9-11,13-14H2,1H3

InChIKey:

KEKGJMMCJBCGDQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nc2ccccc2nc1CC[C@H]3CCN(C3)c4ccccn4
ACDLabs 12.01	Cc1nc2ccccc2nc1CCC1CCN(C1)c1ncccc1
OpenEye OEToolkits 2.0.7	Cc1c(nc2ccccc2n1)CCC3CCN(C3)c4ccccn4
OpenEye OEToolkits 2.0.7	Cc1c(nc2ccccc2n1)CC[C@H]3CCN(C3)c4ccccn4
CACTVS 3.385	Cc1nc2ccccc2nc1CC[CH]3CCN(C3)c4ccccn4

Name:

2-methyl-3-{2-[(3S)-1-(pyridin-2-yl)pyrrolidin-3-yl]ethyl}quinoxaline

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).