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- ChemComp-4D6: Vaborbactam -

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Basic information

EntryDatabase: PDB chemical components / ID: 4D6
NameName: Vaborbactam
Synonyms: {(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- ...Synonyms: {(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)-

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Chemical information

Composition
Formula: C12H16BNO5S / Number of atoms: 36 / Formula weight: 297.135 / Formal charge: 0
Others

4xux

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4D6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XUX
History
Create componentMar 3, 2015
Initial releaseApr 1, 2015
Modify synonymsNov 4, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01c2ccc(CC(NC1CCC(OB1O)CC(=O)O)=O)s2
CACTVS 3.385OB1O[CH](CC[CH]1NC(=O)Cc2sccc2)CC(O)=O
OpenEye OEToolkits 1.9.2B1(C(CCC(O1)CC(=O)O)NC(=O)Cc2cccs2)O

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SMILES CANONICAL

CACTVS 3.385OB1O[C@@H](CC[C@@H]1NC(=O)Cc2sccc2)CC(O)=O
OpenEye OEToolkits 1.9.2B1([C@H](CC[C@H](O1)CC(=O)O)NC(=O)Cc2cccs2)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03IOOWNWLVCOUUEX-WPRPVWTQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(3R,6S)-2-hydroxy-3-[(thiophen-2-ylacetyl)amino]-1,2-oxaborinan-6-yl}acetic acid
OpenEye OEToolkits 1.9.22-[(3R,6S)-2-oxidanyl-3-(2-thiophen-2-ylethanoylamino)-1,2-oxaborinan-6-yl]ethanoic acid

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