BioLiP

PDB

BioLiP

PDB CCD ID:

ZXQ

Number of entries in BioLiP:

Chemical formula:

C13 H16 B N O5 S

InChI:

InChI=1S/C13H16BNO5S/c16-12(8-10-4-2-6-21-10)15-11-5-1-3-9(7-13(17)18)20-14(11)19/h1-4,6,9,11,19H,5,7-8H2,(H,15,16)(H,17,18)/t9-,11+/m1/s1

InChIKey:

JQVILEFLUQMOSI-KOLCDFICSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	B1(C(CC=CC(O1)CC(=O)O)NC(=O)Cc2cccs2)O
CACTVS 3.385	OB1O[CH](CC(O)=O)C=CC[CH]1NC(=O)Cc2sccc2
CACTVS 3.385	OB1O[C@@H](CC(O)=O)C=CC[C@@H]1NC(=O)Cc2sccc2
ACDLabs 12.01	O=C(NC1CC=CC(CC(=O)O)OB1O)Cc1cccs1
OpenEye OEToolkits 2.0.7	B1([C@H](CC=C[C@@H](O1)CC(=O)O)NC(=O)Cc2cccs2)O

Name:

{(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid

ChEMBL:

CHEMBL5172356

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).