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- ChemComp-VSV: N-({3-[({4-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]PHENY... -

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Basic information

EntryDatabase: PDB chemical components / ID: VSV
NameName: N-({3-[({4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl}amino)methyl]phenyl}carbonyl)-D-glutamic acid

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Chemical information

Composition
Formula: C23H21N3O7S / Number of atoms: 55 / Formula weight: 483.494 / Formal charge: 0
Others

2x5o

Type: non-polymer / PDB classification: HETAIN / Three letter code: VSV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X5O
History
Create componentFeb 10, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / 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

ACDLabs 10.04O=C1C(\SC(=O)N1)=C\c3ccc(NCc2cc(C(=O)NC(C(=O)O)CCC(=O)O)ccc2)cc3
CACTVS 3.352OC(=O)CC[CH](NC(=O)c1cccc(CNc2ccc(cc2)C=C3SC(=O)NC3=O)c1)C(O)=O
OpenEye OEToolkits 1.6.1c1cc(cc(c1)C(=O)NC(CCC(=O)O)C(=O)O)CNc2ccc(cc2)C=C3C(=O)NC(=O)S3

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SMILES CANONICAL

CACTVS 3.352OC(=O)CC[C@@H](NC(=O)c1cccc(CNc2ccc(cc2)\C=C3/SC(=O)NC3=O)c1)C(O)=O
OpenEye OEToolkits 1.6.1c1cc(cc(c1)C(=O)N[C@H](CCC(=O)O)C(=O)O)CNc2ccc(cc2)\C=C/3\C(=O)NC(=O)S3

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InChI

InChI 1.03InChI=1S/C23H21N3O7S/c27-19(28)9-8-17(22(31)32)25-20(29)15-3-1-2-14(10-15)12-24-16-6-4-13(5-7-16)11-18-21(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)/b18-11-/t17-/m1/s1

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InChIKey

InChI 1.03YITBSJALJWUAQA-LVSMMTLPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-({3-[({4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl}amino)methyl]phenyl}carbonyl)-D-glutamic acid
OpenEye OEToolkits 1.6.1(2R)-2-[[3-[[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]amino]methyl]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-2x5o:
Discovery of Novel 5-Benzylidenerhodanine- and 5-Benzylidene- thiazolidine-2,4-dione Inhibitors of MurD Ligase

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