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- ChemComp-CD7: (2S,5Z)-1-formyl-5-imino-N'-[(3R)-1-(sulfooxy)pyrrolidine-3-carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: CD7
NameName: (2S,5Z)-1-formyl-5-imino-N'-[(3R)-1-(sulfooxy)pyrrolidine-3-carbonyl]piperidine-2-carbohydrazide
Synonyms: open form - WCK 5153

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Chemical information

Composition
Formula: C12H19N5O7S / Number of atoms: 44 / Formula weight: 377.374 / Formal charge: 0
Others

6b1y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CD7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B1Y
History
Create componentSep 20, 2017
Initial releaseAug 1, 2018
Modify synonymsMar 1, 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

ACDLabs 12.01O=CN1C(CCC(/C1)=N)C(NNC(=O)C2CCN(OS(=O)(=O)O)C2)=O
CACTVS 3.385O[S](=O)(=O)ON1CC[CH](C1)C(=O)NNC(=O)[CH]2CCC(=N)CN2C=O
OpenEye OEToolkits 2.0.6C1CC(=N)CN(C1C(=O)NNC(=O)C2CCN(C2)OS(=O)(=O)O)C=O

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SMILES CANONICAL

CACTVS 3.385O[S](=O)(=O)ON1CC[C@H](C1)C(=O)NNC(=O)[C@@H]2CCC(=N)CN2C=O
OpenEye OEToolkits 2.0.6[H]/N=C\1/CC[C@H](N(C1)C=O)C(=O)NNC(=O)[C@@H]2CCN(C2)OS(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C12H19N5O7S/c13-9-1-2-10(16(6-9)7-18)12(20)15-14-11(19)8-3-4-17(5-8)24-25(21,22)23/h7-8,10,13H,1-6H2,(H,14,19)(H,15,20)(H,21,22,23)/b13-9-/t8-,10+/m1/s1

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InChIKey

InChI 1.03APRDZKRWJZJQAT-NBGMFQDKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,5Z)-1-formyl-5-imino-N'-[(3R)-1-(sulfooxy)pyrrolidine-3-carbonyl]piperidine-2-carbohydrazide
OpenEye OEToolkits 2.0.6[(3~{R})-3-[[[(2~{S})-5-azanylidene-1-methanoyl-piperidin-2-yl]carbonylamino]carbamoyl]pyrrolidin-1-yl] hydrogen sulfate

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PDB entries

Showing all 1 items

PDB-6b1y:
Crystal structure KPC-2 beta-lactamase complexed with WCK 5153 by co-crystallization

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