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- ChemComp-YPP: Hydrolyzed piperacillin -

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Basic information

EntryDatabase: PDB chemical components / ID: YPP
NameName: Hydrolyzed piperacillin
Synonyms: (2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

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Chemical information

Composition
Formula: C23H29N5O8S / Number of atoms: 66 / Formula weight: 535.57 / Formal charge: 0
Others

3q07

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YPP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3Q07
History
Create componentJan 6, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 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=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)NC(=O)N3C(=O)C(=O)N(CC)CC3
CACTVS 3.370CCN1CCN(C(=O)N[CH](C(=O)N[CH]([CH]2N[CH](C(O)=O)C(C)(C)S2)C(O)=O)c3ccccc3)C(=O)C1=O
OpenEye OEToolkits 1.7.0CCN1CCN(C(=O)C1=O)C(=O)NC(c2ccccc2)C(=O)NC(C3NC(C(S3)(C)C)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]([C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O)c3ccccc3)C(=O)C1=O
OpenEye OEToolkits 1.7.0CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C(=O)N[C@@H]([C@@H]3N[C@H](C(S3)(C)C)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C23H29N5O8S/c1-4-27-10-11-28(19(31)18(27)30)22(36)25-13(12-8-6-5-7-9-12)16(29)24-14(20(32)33)17-26-15(21(34)35)23(2,3)37-17/h5-9,13-15,17,26H,4,10-11H2,1-3H3,(H,24,29)(H,25,36)(H,32,33)(H,34,35)/t13-,14+,15+,17-/m1/s1

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InChIKey

InChI 1.03OKSUEATVFIVTFV-WBTNSWJXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits 1.7.0(2R,4S)-2-[(1R)-1-[[(2R)-2-[(4-ethyl-2,3-dioxo-piperazin-1-yl)carbonylamino]-2-phenyl-ethanoyl]amino]-2-hydroxy-2-oxo-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

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PDB entries

Showing all 6 items

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

PDB-3q1f:
CTX-M-9 S70G in complex with hydrolyzed piperacillin

PDB-7o4a:
Crystal structure of Penicillin-Binding Protein 1 (PBP1) from Staphylococcus aureus 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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