BioLiP

PDB

BioLiP

PDB CCD ID:

A1MBD

Number of entries in BioLiP:

Chemical formula:

C12 H14 B N O5

InChI:

InChI=1S/C12H14BNO5/c1-2-10(15)14-9-6-7-4-3-5-8(12(16)17)11(7)19-13(9)18/h3-5,9,18H,2,6H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1

InChIKey:

QAGGLFCWUVSERJ-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)N[C@H]1Cc2cccc(C(O)=O)c2OB1O
OpenEye OEToolkits 2.0.7	B1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)CC)O
OpenEye OEToolkits 2.0.7	B1(C(Cc2cccc(c2O1)C(=O)O)NC(=O)CC)O
CACTVS 3.385	CCC(=O)N[CH]1Cc2cccc(C(O)=O)c2OB1O

Name:

(3~{R})-2-oxidanyl-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

ChEMBL:

CHEMBL5093566

DrugBank:

DB21457

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).