BioLiP

PDB

BioLiP

PDB CCD ID:

BSH

Number of entries in BioLiP:

Chemical formula:

C16 H18 B N O6 S

InChI:

InChI=1S/C16H18BNO6S/c19-16(20)14-8-4-7-13(9-14)10-15(17(21)22)18-25(23,24)11-12-5-2-1-3-6-12/h1-9,15,18,21-22H,10-11H2,(H,19,20)/t15-/m0/s1

InChIKey:

LCKOZWBVAVBOPR-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	B([C@H](Cc1cccc(c1)C(=O)O)NS(=O)(=O)Cc2ccccc2)(O)O
ACDLabs 12.01	O=S(=O)(NC(B(O)O)Cc1cccc(C(=O)O)c1)Cc2ccccc2
OpenEye OEToolkits 1.7.0	B(C(Cc1cccc(c1)C(=O)O)NS(=O)(=O)Cc2ccccc2)(O)O
CACTVS 3.370	OB(O)[CH](Cc1cccc(c1)C(O)=O)N[S](=O)(=O)Cc2ccccc2
CACTVS 3.370	OB(O)[C@H](Cc1cccc(c1)C(O)=O)N[S](=O)(=O)Cc2ccccc2

Name:

3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)ethyl]benzoic acid

ChEMBL:

CHEMBL1231478

ZINC:

ZINC000195357898

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).