BioLiP

PDB

BioLiP

PDB CCD ID:

5BZ

Number of entries in BioLiP:

Chemical formula:

C20 H29 B N2 O4

InChI:

InChI=1S/C20H29BN2O4/c1-4-5-7-12-19(24)22-17(14-16-10-8-6-9-11-16)20(25)23-18(21(26)27)13-15(2)3/h1,6,8-11,15,17-18,26-27H,5,7,12-14H2,2-3H3,(H,22,24)(H,23,25)/t17-,18-/m0/s1

InChIKey:

MJBNWYBMEIYIHG-ROUUACIJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	B([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC#C)(O)O
CACTVS 3.385	CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC#C)B(O)O
OpenEye OEToolkits 2.0.5	B(C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CCCC#C)(O)O
CACTVS 3.385	CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)CCCC#C)B(O)O

Name:

[(1~{R})-1-[[(2~{S})-2-(hex-5-ynoylamino)-3-phenyl-propanoyl]amino]-3-methyl-butyl]boronic acid

ZINC:

ZINC000584904810

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).