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- ChemComp-3S3: (1R)-2-({(R)-carboxy[(2R,5S)-4-carboxy-5-methyl-5,6-dihydro-2H-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3S3
NameName: (1R)-2-({(R)-carboxy[(2R,5S)-4-carboxy-5-methyl-5,6-dihydro-2H-1,3-thiazin-2-yl]methyl}amino)-2-oxo-1-phenylethanaminium

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Chemical information

Composition
Formula: C16H20N3O5S / Number of atoms: 45 / Formula weight: 366.412 / Formal charge: 1
Others

4rl2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3S3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RL2
History
Create componentOct 15, 2014
Initial releaseNov 19, 2014
External linksUniChem / ChemSpider / PubChem / 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)C(NC(=O)C(c1ccccc1)[NH3+])C2N=C(C(=O)O)C(C)CS2
CACTVS 3.385C[CH]1CS[CH](N=C1C(O)=O)[CH](NC(=O)[CH]([NH3+])c2ccccc2)C(O)=O
OpenEye OEToolkits 1.7.6CC1CSC(N=C1C(=O)O)C(C(=O)O)NC(=O)C(c2ccccc2)[NH3+]

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CS[C@@H](N=C1C(O)=O)[C@H](NC(=O)[C@H]([NH3+])c2ccccc2)C(O)=O
OpenEye OEToolkits 1.7.6C[C@@H]1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)O)NC(=O)[C@@H](c2ccccc2)[NH3+]

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InChI

InChI 1.03InChI=1S/C16H19N3O5S/c1-8-7-25-14(19-11(8)15(21)22)12(16(23)24)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,8,10,12,14H,7,17H2,1H3,(H,18,20)(H,21,22)(H,23,24)/p+1/t8-,10-,12+,14-/m1/s1

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InChIKey

InChI 1.03IEICSSILTYFRBD-QLXFMQRKSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-2-({(R)-carboxy[(2R,5S)-4-carboxy-5-methyl-5,6-dihydro-2H-1,3-thiazin-2-yl]methyl}amino)-2-oxo-1-phenylethanaminium
OpenEye OEToolkits 1.7.6[(1R)-2-[[(1R)-1-[(2R,5S)-4-carboxy-5-methyl-5,6-dihydro-2H-1,3-thiazin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-1-phenyl-ethyl]azanium

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PDB entries

Showing all 1 items

PDB-4rl2:
Structural and mechanistic insights into NDM-1 catalyzed hydrolysis of cephalosporins

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