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- ChemComp-K9B: (4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: K9B
NameName: (4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid

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Chemical information

Composition
Formula: C19H29BN3O6 / Number of atoms: 58 / Formula weight: 406.261 / Formal charge: -1
Others

6rmf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K9B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RMF
History
Create componentMay 7, 2019
Initial releaseSep 11, 2019
Other modificationOct 18, 2019
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

CACTVS 3.385NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
OpenEye OEToolkits 2.0.7[B-]1(C(Cc2cccc(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)(O)O

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SMILES CANONICAL

CACTVS 3.385NCCN[C@H]1CC[C@@H](CC1)CC(=O)N[C@H]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
OpenEye OEToolkits 2.0.7[B-]1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)(O)O

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InChI

InChI 1.03InChI=1S/C19H29BN3O6/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)29-20(16,27)28/h1-3,12,14,16,22,27-28H,4-11,21H2,(H,23,24)(H,25,26)/q-1/t12-,14-,16-/m0/s1

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InChIKey

InChI 1.03BZPCNLIYJBPHQK-NOLJZWGESA-N

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PDB entries

Showing all 2 items

PDB-6rmf:
Crystal structure of NDM-1 with VNRX-5133

PDB-6sp7:
Crystal Structure of the VIM-2 Acquired Metallo-beta-Lactamase in Complex with Taniborbactam (VNRX-5133)

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