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- ChemComp-LOR: LORACABEF (Open form) -

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Basic information

EntryDatabase: PDB chemical components / ID: LOR
NameName: loracabef (Open form)
Synonyms: (3S,6R)-6-[(1S)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-3-chloro-3,4,5,6-tetrahydropyridine-2-carboxylic

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Chemical information

Composition
Formula: C16H18ClN3O4 / Number of atoms: 42 / Formula weight: 351.785 / Formal charge: 0
Others

1fcn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LOR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1FCN
History
Create componentAug 11, 2000
Modify descriptorJun 4, 2011
Other modificationAug 17, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ZINC / 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(O)C2=NC(C(NC(=O)C(c1ccccc1)N)C=O)CCC2Cl
CACTVS 3.370N[CH](C(=O)N[CH](C=O)[CH]1CC[CH](Cl)C(=N1)C(O)=O)c2ccccc2
OpenEye OEToolkits 1.7.2c1ccc(cc1)C(C(=O)NC(C=O)C2CCC(C(=N2)C(=O)O)Cl)N

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SMILES CANONICAL

CACTVS 3.370N[C@@H](C(=O)N[C@H](C=O)[C@H]1CC[C@H](Cl)C(=N1)C(O)=O)c2ccccc2
OpenEye OEToolkits 1.7.2c1ccc(cc1)[C@H](C(=O)N[C@H](C=O)[C@H]2CCC(C(=N2)C(=O)O)Cl)N

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InChI

InChI 1.03InChI=1S/C16H18ClN3O4/c17-10-6-7-11(19-14(10)16(23)24)12(8-21)20-15(22)13(18)9-4-2-1-3-5-9/h1-5,8,10-13H,6-7,18H2,(H,20,22)(H,23,24)/t10-,11+,12+,13+/m0/s1

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InChIKey

InChI 1.03DRTWKGBDHBOYMS-UMSGYPCISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,6R)-6-[(1S)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-3-chloro-3,4,5,6-tetrahydropyridine-2-carboxylic acid
OpenEye OEToolkits 1.7.2(2R)-2-[(1S)-1-[[(2R)-2-azanyl-2-phenyl-ethanoyl]amino]-2-oxidanylidene-ethyl]-5-chloranyl-2,3,4,5-tetrahydropyridine-6-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1fcn:
Crystal Structure of the E. Coli AMPC Beta-Lactamase Mutant Q120L/Y150E Covalently Acylated with the Substrate Beta-Lactam LORACARBEF

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