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- ChemComp-BMG: (4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: BMG
NameName: (4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-meth
Synonyms: (4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylthio)-5-((2S,3R)-3-hydroxy-1-oxobutan-2-yl)-4-

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Chemical information

Composition
Formula: C15H20N4O4S / Number of atoms: 44 / Formula weight: 352.409 / Formal charge: 0
Others

2zc3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BMG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZC3
History
Create componentNov 5, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 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 10.04O=CC(C(O)C)C3NC(C([O-])=O)=C(SC2C[n+]1cncn1C2)C3C
CACTVS 3.341C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2Cn3cnc[n+]3C2)[CH]1C)C([O-])=O
OpenEye OEToolkits 1.5.0CC1C(NC(=C1SC2Cn3cnc[n+]3C2)C(=O)[O-])C(C=O)C(C)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2Cn3cnc[n+]3C2)[C@@H]1C)C([O-])=O
OpenEye OEToolkits 1.5.0C[C@@H]1[C@@H](NC(=C1S[C@@H]2Cn3cnc[n+]3C2)C(=O)[O-])[C@H](C=O)[C@@H](C)O

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InChI

InChI 1.03InChI=1S/C15H20N4O4S/c1-8-12(11(5-20)9(2)21)17-13(15(22)23)14(8)24-10-3-18-6-16-7-19(18)4-10/h5-12,17,21H,3-4H2,1-2H3/t8-,9-,11-,12-/m1/s1

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InChIKey

InChI 1.03FXUMZXFCLFWWAR-CNVPUSNMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4R,5S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylate
OpenEye OEToolkits 1.5.0(4R,5S)-3-[[(6R)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-8-ium-6-yl]sulfanyl]-5-[(2S,3R)-3-hydroxy-1-oxo-butan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylate

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PDB entries

Showing all 3 items

PDB-2zc3:
Penicillin-binding protein 2X (PBP 2X) acyl-enzyme complex (biapenem) from Streptococcus pneumoniae

PDB-2zc5:
Penicillin-binding protein 1A (PBP 1A) acyl-enzyme complex (biapenem) from Streptococcus pneumoniae

PDB-9ivl:
Crystal Structure of SME-1 E166A mutant in complex with Biapenem

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