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- ChemComp-FMZ: (2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-({(2R)-2-[(2-oxoimidazolidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: FMZ
NameName: (2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-({(2R)-2-[(2-oxoimidazolidin-1-yl)amino]-2-phenylacetyl}amino)ethyl]-1,3-thiazolidine-4-carboxylic acid

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Chemical information

Composition
Formula: C19H25N5O5S / Number of atoms: 55 / Formula weight: 435.497 / Formal charge: 0
Others

3a3f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FMZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3A3F
History
Create componentJul 2, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 10.04O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)NN3C(=O)NCC3
CACTVS 3.341CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](NN2CCNC2=O)c3ccccc3)C=O
OpenEye OEToolkits 1.5.0CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccccc2)NN3CCNC3=O)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](NN2CCNC2=O)c3ccccc3)C=O
OpenEye OEToolkits 1.5.0CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccccc2)NN3CCNC3=O)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C19H25N5O5S/c1-19(2)14(17(27)28)22-16(30-19)12(10-25)21-15(26)13(11-6-4-3-5-7-11)23-24-9-8-20-18(24)29/h3-7,10,12-14,16,22-23H,8-9H2,1-2H3,(H,20,29)(H,21,26)(H,27,28)/t12-,13-,14+,16-/m1/s1

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InChIKey

InChI 1.03RSQZNYWGVGFVHY-HGTKMLMNSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-({(2R)-2-[(2-oxoimidazolidin-1-yl)amino]-2-phenylacetyl}amino)ethyl]-1,3-thiazolidine-4-carboxylic acid
OpenEye OEToolkits 1.5.0(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-[[(2R)-2-[(2-oxoimidazolidin-1-yl)amino]-2-phenyl-ethanoyl]amino]ethyl]-1,3-thiazolidine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3a3f:
Crystal structure of penicillin binding protein 4 (dacB) from Haemophilus influenzae,complexed with novel beta-lactam (FMZ)

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