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- ChemComp-SVB: N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-(2,3,6-trichl... -

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Basic information

EntryDatabase: PDB chemical components / ID: SVB
NameName: N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-(2,3,6-trichlorobenzylidene)-1,3-thiazolidin-3-yl]acetamide

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Chemical information

Composition
Formula: C17H17Cl3N4O2S2 / Number of atoms: 45 / Formula weight: 479.831 / Formal charge: 0
Others

4pvo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SVB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PVO
History
Create componentApr 9, 2014
Initial releaseNov 19, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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(NN1CCN(C)CC1)CN2C(=O)C(\SC2=S)=C\c3c(Cl)ccc(Cl)c3Cl
CACTVS 3.385CN1CCN(CC1)NC(=O)CN2C(=S)SC(=Cc3c(Cl)ccc(Cl)c3Cl)C2=O
OpenEye OEToolkits 1.7.6CN1CCN(CC1)NC(=O)CN2C(=O)C(=Cc3c(ccc(c3Cl)Cl)Cl)SC2=S

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)NC(=O)CN2C(=S)S\C(=C/c3c(Cl)ccc(Cl)c3Cl)C2=O
OpenEye OEToolkits 1.7.6CN1CCN(CC1)NC(=O)CN2C(=O)/C(=C/c3c(ccc(c3Cl)Cl)Cl)/SC2=S

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InChI

InChI 1.03InChI=1S/C17H17Cl3N4O2S2/c1-22-4-6-23(7-5-22)21-14(25)9-24-16(26)13(28-17(24)27)8-10-11(18)2-3-12(19)15(10)20/h2-3,8H,4-7,9H2,1H3,(H,21,25)/b13-8-

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InChIKey

InChI 1.03GTHJLNHVDYJCCB-JYRVWZFOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-(2,3,6-trichlorobenzylidene)-1,3-thiazolidin-3-yl]acetamide
OpenEye OEToolkits 1.7.6N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxidanylidene-2-sulfanylidene-5-[[2,3,6-tris(chloranyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-4pvo:
Crystal Structure of VIM-2 metallo-beta-lactamase in complex with ML302 and ML302F

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