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- ChemComp-ZXQ: {(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahy... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZXQ
NameName: {(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid

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Chemical information

Composition
Formula: C13H16BNO5S / Number of atoms: 37 / Formula weight: 309.146 / Formal charge: 0
Others

7ti0

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZXQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TI0
History
Create componentJan 13, 2022
Initial releaseMay 18, 2022
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 12.01O=C(NC1CC=CC(CC(=O)O)OB1O)Cc1cccs1
CACTVS 3.385OB1O[CH](CC(O)=O)C=CC[CH]1NC(=O)Cc2sccc2
OpenEye OEToolkits 2.0.7B1(C(CC=CC(O1)CC(=O)O)NC(=O)Cc2cccs2)O

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SMILES CANONICAL

CACTVS 3.385OB1O[C@@H](CC(O)=O)C=CC[C@@H]1NC(=O)Cc2sccc2
OpenEye OEToolkits 2.0.7B1([C@H](CC=C[C@@H](O1)CC(=O)O)NC(=O)Cc2cccs2)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03JQVILEFLUQMOSI-KOLCDFICSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid
OpenEye OEToolkits 2.0.72-[(3~{R},7~{S})-2-oxidanyl-3-(2-thiophen-2-ylethanoylamino)-4,7-dihydro-3~{H}-1,2-oxaborepin-7-yl]ethanoic acid

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PDB entries

Showing all 3 items

PDB-7ti0:
Structure of CTX-M-15 bound to RPX-7063 at 1.5A

PDB-7ti1:
Structure of AmpC bound to RPX-7063 at 2.0A

PDB-7ti2:
Structure of KPC-2 bound to RPX-7063 at 1.75A

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