BioLiP

PDB

BioLiP

PDB CCD ID:

YX7

Number of entries in BioLiP:

Chemical formula:

C9 H19 B N2 O4

InChI:

InChI=1S/C9H19BN2O4/c1-2-3-4-5-9(14)12-7(10(15)16)6-8(11)13/h7,15-16H,2-6H2,1H3,(H2,11,13)(H,12,14)/t7-/m1/s1

InChIKey:

JFQHYAGISMLDGO-SSDOTTSWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCCC(=O)N[CH](CC(N)=O)B(O)O
ACDLabs 12.01	O=C(NC(CC(N)=O)B(O)O)CCCCC
CACTVS 3.385	CCCCCC(=O)N[C@H](CC(N)=O)B(O)O
OpenEye OEToolkits 2.0.7	B(C(CC(=O)N)NC(=O)CCCCC)(O)O
OpenEye OEToolkits 2.0.7	B([C@@H](CC(=O)N)NC(=O)CCCCC)(O)O

Name:

[(1S)-3-amino-1-(hexanoylamino)-3-oxopropyl]boronic acid

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).