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BioLiP

PDB CCD ID: 4D6
Number of entries in BioLiP: 13
Chemical formula: C12 H16 B N O5 S
InChI: InChI=1S/C12H16BNO5S/c15-11(7-9-2-1-5-20-9)14-10-4-3-8(6-12(16)17)19-13(10)18/h1-2,5,8,10,18H,3-4,6-7H2,(H,14,15)(H,16,17)/t8-,10-/m0/s1
InChIKey: IOOWNWLVCOUUEX-WPRPVWTQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OB1O[CH](CC[CH]1NC(=O)Cc2sccc2)CC(O)=O
CACTVS 3.385OB1O[C@@H](CC[C@@H]1NC(=O)Cc2sccc2)CC(O)=O
OpenEye OEToolkits 1.9.2B1(C(CCC(O1)CC(=O)O)NC(=O)Cc2cccs2)O
OpenEye OEToolkits 1.9.2B1([C@H](CC[C@H](O1)CC(=O)O)NC(=O)Cc2cccs2)O
ACDLabs 12.01c2ccc(CC(NC1CCC(OB1O)CC(=O)O)=O)s2
Name:Vaborbactam;
{(3R,6S)-2-hydroxy-3-[(thiophen-2-ylacetyl)amino]-1,2-oxaborinan-6-yl}acetic acid;
2-((3R,6S)-2-hydroxy-3-(2-(thiophen-2-yl)acetamido)-1,2-oxaborinan-6-yl)acetic acid;
2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid;
1,2-Oxaborinane-6-acetic acid, 2-hydroxy-3-((2-(2-thienyl)acetyl)amino)-, (3R,6S)-
ChEMBL: CHEMBL3317857
DrugBank: DB12107
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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