BioLiP

PDB

BioLiP

PDB CCD ID:

WXM

Number of entries in BioLiP:

Chemical formula:

C12 H17 B N O6 S

InChI:

InChI=1S/C12H17BNO6S/c15-11(7-9-2-1-5-21-9)14-10-4-3-8(6-12(16)17)20-13(10,18)19/h1-2,5,8,10,18-19H,3-4,6-7H2,(H,14,15)(H,16,17)/q-1/t8-,10-/m0/s1

InChIKey:

ZHOJKQMRDCUTLH-WPRPVWTQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[B-]1(C(CCC(O1)CC(=O)O)NC(=O)Cc2cccs2)(O)O
CACTVS 3.385	OC(=O)C[CH]1CC[CH](NC(=O)Cc2sccc2)[B-](O)(O)O1
OpenEye OEToolkits 2.0.7	[B-]1([C@H](CC[C@H](O1)CC(=O)O)NC(=O)Cc2cccs2)(O)O
CACTVS 3.385	OC(=O)C[C@@H]1CC[C@H](NC(=O)Cc2sccc2)[B-](O)(O)O1

Name:

2-[(3~{R},6~{S})-2,2-bis(oxidanyl)-3-(2-thiophen-2-ylethanoylamino)-1-oxa-2-boranuidacyclohex-6-yl]ethanoic acid

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).