BioLiP

PDB

BioLiP

PDB CCD ID:

KXL

Number of entries in BioLiP:

Chemical formula:

C22 H28 N4 O4

InChI:

InChI=1S/C22H28N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18-19,27H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-,19-/m0/s1

InChIKey:

WUIQDGGROZLMJW-OALUTQOASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)C(=O)[CH](Cc1ccccc1)NC(=O)[CH](O)CC(=O)NCCc2ccccn2
OpenEye OEToolkits 2.0.7	CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NCCc2ccccn2)O
CACTVS 3.385	CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)CC(=O)NCCc2ccccn2
OpenEye OEToolkits 2.0.7	CN(C)C(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)NCCc2ccccn2)O

Name:

(2S)-N-[(2S)-1-(dimethylamino)-1-oxidanylidene-3-phenyl-propan-2-yl]-2-oxidanyl-N'-(2-pyridin-2-ylethyl)butanediamide

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).