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- ChemComp-T26: (2R)-2-[[3-[[4-[(Z)-(4-OXO-2-SULFANYLIDENE-1,3-THIAZOLIDIN-5-YLID... -

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Basic information

EntryDatabase: PDB chemical components / ID: T26
NameName: (2R)-2-[[3-[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylamino]phenyl]carbonylamino]pentanedioic acid

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Chemical information

Composition
Formula: C23H21N3O6S2 / Number of atoms: 55 / Formula weight: 499.559 / Formal charge: 0
Others

2y1o

Type: non-polymer / PDB classification: HETAIN / Three letter code: T26 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y1O
History
Create componentDec 9, 2010
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](NC(=O)c1cccc(NCc2ccc(cc2)C=C3SC(=S)NC3=O)c1)C(O)=O
OpenEye OEToolkits 1.6.1c1cc(cc(c1)NCc2ccc(cc2)C=C3C(=O)NC(=S)S3)C(=O)NC(CCC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.352OC(=O)CC[C@@H](NC(=O)c1cccc(NCc2ccc(cc2)\C=C3/SC(=S)NC3=O)c1)C(O)=O
OpenEye OEToolkits 1.6.1c1cc(cc(c1)NCc2ccc(cc2)\C=C/3\C(=O)NC(=S)S3)C(=O)N[C@H](CCC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C23H21N3O6S2/c27-19(28)9-8-17(22(31)32)25-20(29)15-2-1-3-16(11-15)24-12-14-6-4-13(5-7-14)10-18-21(30)26-23(33)34-18/h1-7,10-11,17,24H,8-9,12H2,(H,25,29)(H,27,28)(H,31,32)(H,26,30,33)/b18-10-/t17-/m1/s1

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InChIKey

InChI 1.03ZDOPULPHJIBVJX-RMFUMNGISA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(2R)-2-[[3-[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylamino]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-2y1o:
Dual-target Inhibitor of MurD and MurE Ligases: Design, Synthesis and Binding Mode Studies

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