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- ChemComp-ET5: (3~{R},6~{S})-6-(aminomethyl)-4-(1,3-oxazol-5-yl)-3-(sulfooxyamin... -

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Basic information

EntryDatabase: PDB chemical components / ID: ET5
NameName: (3~{R},6~{S})-6-(aminomethyl)-4-(1,3-oxazol-5-yl)-3-(sulfooxyamino)-3,6-dihydro-2~{H}-pyridine-1-carboxylic acid

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Chemical information

Composition
Formula: C10H14N4O7S / Number of atoms: 36 / Formula weight: 334.306 / Formal charge: 0
Others

6g9s

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ET5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G9S
History
Create componentApr 11, 2018
Initial releaseMay 22, 2019
External linksUniChem / ChemSpider / PubChem / 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 3.385NC[CH]1C=C([CH](CN1C(O)=O)NO[S](O)(=O)=O)c2ocnc2
OpenEye OEToolkits 2.0.6c1c(ocn1)C2=CC(N(CC2NOS(=O)(=O)O)C(=O)O)CN

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SMILES CANONICAL

CACTVS 3.385NC[C@@H]1C=C([C@H](CN1C(O)=O)NO[S](O)(=O)=O)c2ocnc2
OpenEye OEToolkits 2.0.6c1c(ocn1)C2=C[C@H](N(C[C@@H]2NOS(=O)(=O)O)C(=O)O)CN

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InChI

InChI 1.03InChI=1S/C10H14N4O7S/c11-2-6-1-7(9-3-12-5-20-9)8(4-14(6)10(15)16)13-21-22(17,18)19/h1,3,5-6,8,13H,2,4,11H2,(H,15,16)(H,17,18,19)/t6-,8-/m0/s1

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InChIKey

InChI 1.03ABKLGTMGWHFUKR-XPUUQOCRSA-N

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PDB entries

Showing all 1 items

PDB-6g9s:
Structural basis for the inhibition of E. coli PBP2

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