BioLiP

PDB

BioLiP

PDB CCD ID:

YNH

Number of entries in BioLiP:

Chemical formula:

C24 H31 N3 O4

InChI:

InChI=1S/C24H31N3O4/c1-5-26-10-12-27(13-11-26)21-8-7-19(24(29)30-4)15-20(21)25-23(28)16-31-22-9-6-17(2)14-18(22)3/h6-9,14-15H,5,10-13,16H2,1-4H3,(H,25,28)

InChIKey:

CPGGKKARFZXWMR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1CCN(CC1)c2ccc(cc2NC(=O)COc3ccc(C)cc3C)C(=O)OC
OpenEye OEToolkits 2.0.7	CCN1CCN(CC1)c2ccc(cc2NC(=O)COc3ccc(cc3C)C)C(=O)OC

Name:

methyl 3-[2-(2,4-dimethylphenoxy)ethanoylamino]-4-(4-ethylpiperazin-1-yl)benzoate

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).