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- ChemComp-N21: (2R)-2-[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: N21
NameName: (2R)-2-[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]sulfonylamino]pentanedioic acid

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Chemical information

Composition
Formula: C22H20N2O9S2 / Number of atoms: 55 / Formula weight: 520.532 / Formal charge: 0
Others

2y67

Type: non-polymer / PDB classification: HETAIN / Three letter code: N21 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y67
History
Create componentJan 20, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / 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

CACTVS 3.352OC(=O)CC[CH](N[S](=O)(=O)c1ccc(COc2ccc(cc2)C=C3SC(=O)NC3=O)cc1)C(O)=O
OpenEye OEToolkits 1.6.1c1cc(ccc1COc2ccc(cc2)C=C3C(=O)NC(=O)S3)S(=O)(=O)NC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.352OC(=O)CC[C@@H](N[S](=O)(=O)c1ccc(COc2ccc(cc2)\C=C3/SC(=O)NC3=O)cc1)C(O)=O
OpenEye OEToolkits 1.6.1c1cc(ccc1COc2ccc(cc2)\C=C/3\C(=O)NC(=O)S3)S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H20N2O9S2/c25-19(26)10-9-17(21(28)29)24-35(31,32)16-7-3-14(4-8-16)12-33-15-5-1-13(2-6-15)11-18-20(27)23-22(30)34-18/h1-8,11,17,24H,9-10,12H2,(H,25,26)(H,28,29)(H,23,27,30)/b18-11-/t17-/m1/s1

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InChIKey

InChI 1.03BZCXCLVFYJNKLW-LVSMMTLPSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(2R)-2-[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]sulfonylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-2y67:
New 5-Benzylidenethiazolidine-4-one Inhibitors of Bacterial MurD Ligase: Design, Synthesis, Crystal Structures, and Biological Evaluation

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