BioLiP

PDB

BioLiP

PDB CCD ID:

4KZ

Number of entries in BioLiP:

Chemical formula:

C22 H23 B N4 O4

InChI:

InChI=1S/C22H23BN4O4/c28-21(27-20(23(30)31)14-17-9-5-2-6-10-17)18(13-16-7-3-1-4-8-16)26-22(29)19-15-24-11-12-25-19/h1-12,15,18,20,30-31H,13-14H2,(H,26,29)(H,27,28)/t18-,20-/m0/s1

InChIKey:

ILENEQWIGPQYCQ-ICSRJNTNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	B(C(Cc1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)c3cnccn3)(O)O
OpenEye OEToolkits 1.9.2	B([C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3)(O)O
CACTVS 3.385	OB(O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3
CACTVS 3.385	OB(O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)c3cnccn3
ACDLabs 12.01	c3(C(=O)NC(C(=O)NC(Cc1ccccc1)B(O)O)Cc2ccccc2)cnccn3

Name:

N-[(1R)-1-(dihydroxyboranyl)-2-phenylethyl]-Nalpha-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide

ZINC:

ZINC000584904899

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).