BioLiP

PDB

BioLiP

PDB CCD ID:

SKN

Number of entries in BioLiP:

Chemical formula:

C24 H27 B N4 O4

InChI:

InChI=1S/C24H27BN4O4/c1-2-17-9-6-10-19(13-17)15-22(25(32)33)29-23(30)20(14-18-7-4-3-5-8-18)28-24(31)21-16-26-11-12-27-21/h3-13,16,20,22,32-33H,2,14-15H2,1H3,(H,28,31)(H,29,30)/t20-,22-/m0/s1

InChIKey:

RQXXOBNVVACHIB-UNMCSNQZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1cccc(C[CH](NC(=O)[CH](Cc2ccccc2)NC(=O)c3cnccn3)B(O)O)c1
OpenEye OEToolkits 2.0.7	B(C(Cc1cccc(c1)CC)NC(=O)C(Cc2ccccc2)NC(=O)c3cnccn3)(O)O
OpenEye OEToolkits 2.0.7	B([C@H](Cc1cccc(c1)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3)(O)O
CACTVS 3.385	CCc1cccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3)B(O)O)c1

Name:

((R)-2-(3-ethylphenyl)-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)ethyl)boronic acid;
[(1~{R})-2-(3-ethylphenyl)-1-[[(2~{S})-3-phenyl-2-(pyrazin-2-ylcarbonylamino)propanoyl]amino]ethyl]boronic acid;
[2-(3-ethylphenyl)-1-[(2S)-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamido]ethyl]boronic acid

ChEMBL:

CHEMBL5188533

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).