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- ChemComp-PL7: (2E)-2-({(2S)-2-CARBOXY-2-[(PHENOXYACETYL)AMINO]ETHOXY}IMINO)PENT... -

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Basic information

EntryDatabase: PDB chemical components / ID: PL7
NameName: (2E)-2-({(2S)-2-carboxy-2-[(phenoxyacetyl)amino]ethoxy}imino)pentanedioic acid
Synonyms: PHENYLACETYL LACTIVICIN

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Chemical information

Composition
Formula: C16H18N2O9 / Number of atoms: 45 / Formula weight: 382.322 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: PL7 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentDec 23, 2006
Modify descriptorJun 4, 2011
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 10.04O=C(O)CCC(=N\OCC(C(=O)O)NC(=O)COc1ccccc1)/C(=O)O
CACTVS 3.341OC(=O)CCC(=NOC[CH](NC(=O)COc1ccccc1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)OCC(=O)NC(CON=C(CCC(=O)O)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)CC\C(=N/OC[C@H](NC(=O)COc1ccccc1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)OCC(=O)N[C@@H](CO/N=C(\CCC(=O)O)/C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H18N2O9/c19-13(9-26-10-4-2-1-3-5-10)17-12(16(24)25)8-27-18-11(15(22)23)6-7-14(20)21/h1-5,12H,6-9H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/b18-11+/t12-/m0/s1

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InChIKey

InChI 1.03LDNKNKRRFZRLIG-HWQJWEFDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E)-2-({(2S)-2-carboxy-2-[(phenoxyacetyl)amino]ethoxy}imino)pentanedioic acid
OpenEye OEToolkits 1.5.0(2E)-2-[(2S)-3-hydroxy-3-oxo-2-(2-phenoxyethanoylamino)propoxy]iminopentanedioic acid

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PDB entries

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PDB-2jch:
Structural and mechanistic basis of penicillin binding protein inhibition by lactivicins

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