BioLiP

PDB

BioLiP

PDB CCD ID:

A1IPK

Number of entries in BioLiP:

Chemical formula:

C26 H34 N2 O5

InChI:

InChI=1S/C26H34N2O5/c1-5-24(29)22(15-19-10-7-6-8-11-19)28-26(31)23(14-18(2)3)27-25(30)17-33-21-13-9-12-20(16-21)32-4/h6-13,16,18,22-23H,5,14-15,17H2,1-4H3,(H,27,30)(H,28,31)/t22-,23-/m0/s1

InChIKey:

SKKDMKCPTJKHEB-GOTSBHOMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)COc2cccc(c2)OC
CACTVS 3.385	CCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)COc2cccc(OC)c2
OpenEye OEToolkits 2.0.7	CCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)COc2cccc(c2)OC
CACTVS 3.385	CCC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)NC(=O)COc2cccc(OC)c2

Name:

(2S)-2-[2-(3-methoxyphenoxy)ethanoylamino]-4-methyl-N-[(2S)-3-oxidanylidene-1-phenyl-pentan-2-yl]pentanamide

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).