BioLiP

PDB

BioLiP

PDB CCD ID:

GK2

Number of entries in BioLiP:

Chemical formula:

C9 H19 B N2 O3

InChI:

InChI=1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3/t7-,8+/m0/s1

InChIKey:

FKCMADOPPWWGNZ-JGVFFNPUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[CH](N)C(=O)N1CCC[CH]1B(O)O
OpenEye OEToolkits 2.0.6	B(C1CCCN1C(=O)C(C(C)C)N)(O)O
CACTVS 3.385	CC(C)[C@@H](N)C(=O)N1CCC[C@H]1B(O)O
OpenEye OEToolkits 2.0.6	B([C@@H]1CCCN1C(=O)[C@@H](C(C)C)N)(O)O

Name:

[(2~{R})-1-[(2~{R})-2-azanyl-3-methyl-butanoyl]pyrrolidin-2-yl]boronic acid

ChEMBL:

CHEMBL305170

ZINC:

ZINC000169987523

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).