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- ChemComp-OEQ: Biapenem Enamine hydrolysis product -

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Basic information

EntryDatabase: PDB chemical components / ID: OEQ
NameName: Biapenem Enamine hydrolysis product
Synonyms: (2~{S},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[[(6~{R})-6,7-dihydro-5~{H}-pyrazolo[1,2

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Chemical information

Composition
Formula: C15H21N4O5S / Number of atoms: 46 / Formula weight: 369.416 / Formal charge: 1
Others

6y6j

Type: non-polymer / PDB classification: HETAIN / Three letter code: OEQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y6J
History
Create componentMar 2, 2020
Modify synonymsJun 5, 2020
Initial releaseMar 31, 2021
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 3.385C[CH](O)[CH]([CH]1NC(=C(S[CH]2Cn3cnc[n+]3C2)[CH]1C)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC1C(NC(=C1SC2Cn3cnc[n+]3C2)C(=O)O)C(C(C)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@H]([C@@H]1NC(=C(S[C@@H]2Cn3cnc[n+]3C2)[C@@H]1C)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H](NC(=C1S[C@@H]2Cn3cnc[n+]3C2)C(=O)O)[C@@H]([C@@H](C)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H20N4O5S/c1-7-11(10(8(2)20)14(21)22)17-12(15(23)24)13(7)25-9-3-18-5-16-6-19(18)4-9/h5-11,17,20H,3-4H2,1-2H3,(H-,21,22,23,24)/p+1/t7-,8-,10-,11-/m1/s1

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InChIKey

InChI 1.03NNMZLHRXLIBHJJ-YJFSRANCSA-O

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PDB entries

Showing all 1 items

PDB-6y6j:
VIM-2 in Complex with Biapenem Imine and Enamine Hydrolysis Products

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