BioLiP

PDB

BioLiP

PDB CCD ID:

S1K

Number of entries in BioLiP:

Chemical formula:

C16 H15 B O5

InChI:

InChI=1S/C16H15BO5/c18-16(19)9-15-13-8-12(6-7-14(13)17(20)22-15)21-10-11-4-2-1-3-5-11/h1-8,15,20H,9-10H2,(H,18,19)/t15-/m0/s1

InChIKey:

HVZSXJPAWAMXTG-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	B1(c2ccc(cc2[C@@H](O1)CC(=O)O)OCc3ccccc3)O
CACTVS 3.385	OB1O[CH](CC(O)=O)c2cc(OCc3ccccc3)ccc12
OpenEye OEToolkits 2.0.7	B1(c2ccc(cc2C(O1)CC(=O)O)OCc3ccccc3)O
CACTVS 3.385	OB1O[C@@H](CC(O)=O)c2cc(OCc3ccccc3)ccc12

Name:

2-(5-(benzyloxy)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acetic acid;
2-[(3S)-1-oxidanyl-5-phenylmethoxy-3H-2,1-benzoxaborol-3-yl]ethanoic acid

ChEMBL:

CHEMBL5086425

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).