BioLiP

PDB

BioLiP

PDB CCD ID:

88D

Number of entries in BioLiP:

Chemical formula:

C21 H20 N2 O2 Se

InChI:

InChI=1S/C21H20N2O2Se/c1-15-8-5-6-11-17(15)22-20(24)18(14-16-9-3-2-4-10-16)23-21(25)19-12-7-13-26-19/h2-13,18H,14H2,1H3,(H,22,24)(H,23,25)/t18-/m1/s1

InChIKey:

AGKDXQQYJWMFAB-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1ccccc1NC(=O)C(Cc2ccccc2)NC(=O)c3ccc[se]3
CACTVS 3.385	Cc1ccccc1NC(=O)[CH](Cc2ccccc2)NC(=O)c3[se]ccc3
OpenEye OEToolkits 2.0.6	Cc1ccccc1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c3ccc[se]3
CACTVS 3.385	Cc1ccccc1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c3[se]ccc3
ACDLabs 12.01	Cc1ccccc1NC(=O)C(Cc2ccccc2)NC(=O)c3[se]ccc3

Name:

N-(2-methylphenyl)-Nalpha-(selenophene-2-carbonyl)-D-phenylalaninamide

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).