BioLiP

PDB

BioLiP

PDB CCD ID:

S1B

Number of entries in BioLiP:

Chemical formula:

C15 H19 B N2 O4

InChI:

InChI=1S/C15H19BN2O4/c1-15(2)14(20)17(3)6-7-18(15)13(19)10-4-5-11-9-22-16(21)12(11)8-10/h4-5,8,21H,6-7,9H2,1-3H3

InChIKey:

BRKQWWXXHOEPIY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	B1(c2cc(ccc2CO1)C(=O)N3CCN(C(=O)C3(C)C)C)O
CACTVS 3.385	CN1CCN(C(=O)c2ccc3COB(O)c3c2)C(C)(C)C1=O

Name:

4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one;
1,3,3-trimethyl-4-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)carbonyl]piperazin-2-one;
4-(1-hydroxy-1,3-dihydro-2,1-benzoxaborole-6-carbonyl)-1,3,3-trimethylpiperazin-2-one

ChEMBL:

CHEMBL5080771

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).