BioLiP

PDB

BioLiP

PDB CCD ID:

A1EBE

Number of entries in BioLiP:

Chemical formula:

C29 H34 N6 O3

InChI:

InChI=1S/C29H34N6O3/c1-4-33(5-2)19-30-16-24(36)22-15-26(31-23-12-8-7-11-21(22)23)34-17-20(18-34)27-28(29(37)38-6-3)35-14-10-9-13-25(35)32-27/h7-15,20,30H,4-6,16-19H2,1-3H3

InChIKey:

LHVNJVLZPILOCO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)c1n2ccccc2nc1C3CN(C3)c4cc(C(=O)CNCN(CC)CC)c5ccccc5n4
OpenEye OEToolkits 2.0.7	CCN(CC)CNCC(=O)c1cc(nc2c1cccc2)N3CC(C3)c4c(n5ccccc5n4)C(=O)OCC

Name:

ethyl 2-[1-[4-[2-(diethylaminomethylamino)ethanoyl]quinolin-2-yl]azetidin-3-yl]imidazo[1,2-a]pyridine-3-carboxylate

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).