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- ChemComp-WPP: Piperacillin -

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Basic information

EntryDatabase: PDB chemical components / ID: WPP
NameName: Piperacillin
Synonyms: (2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thi

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Chemical information

Composition
Formula: C23H27N5O7S / Number of atoms: 63 / Formula weight: 517.555 / Formal charge: 0
Others

3q07

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WPP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3Q07
History
Create componentJan 6, 2011
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 12.01O=C1C(=O)N(CC)CCN1C(=O)NC(c2ccccc2)C(=O)NC4C(=O)N3C(C(=O)O)C(SC34)(C)C
CACTVS 3.370CCN1CCN(C(=O)N[CH](C(=O)N[CH]2[CH]3SC(C)(C)[CH](N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=O
OpenEye OEToolkits 1.7.0CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccccc2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=O
OpenEye OEToolkits 1.7.0CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1

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InChIKey

InChI 1.03IVBHGBMCVLDMKU-GXNBUGAJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,5R,6R)-6-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
OpenEye OEToolkits 1.7.0(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxo-piperazin-1-yl)carbonylamino]-2-phenyl-ethanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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PDB entries

Showing all 4 items

PDB-3q07:
CTX-M-9 S70G in complex with piperacillin

PDB-9g80:
CTX-M-14 mixed with piperacillin at 3s delay time - serial crystallography temperature series; 20C, 293K

PDB-9g81:
CTX-M-14 mixed with piperacillin at 3s delay time - serial crystallography temperature series; 30C, 303K

PDB-9g82:
CTX-M-14 mixed with piperacillin at 3s delay time - serial crystallography temperature series; 37C, 310K

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