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- ChemComp-SCB: 2-CHLORO-5-(5-{(E)-[(2Z)-3-(2-METHOXYETHYL)-4-OXO-2-(PHENYLIMINO)... -

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Basic information

EntryDatabase: PDB chemical components / ID: SCB
NameName: 2-chloro-5-(5-{(E)-[(2Z)-3-(2-methoxyethyl)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-ylidene]methyl}-2-furyl)benzoic acid

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Chemical information

Composition
Formula: C24H19ClN2O5S / Number of atoms: 52 / Formula weight: 482.936 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: SCB
History
Create componentApr 10, 2006
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04Clc1ccc(cc1C(=O)O)c2oc(cc2)/C=C4/S/C(=N\c3ccccc3)N(C4=O)CCOC
CACTVS 3.341COCCN1C(=O)C(SC1=Nc2ccccc2)=Cc3oc(cc3)c4ccc(Cl)c(c4)C(O)=O
OpenEye OEToolkits 1.5.0COCCN1C(=O)C(=Cc2ccc(o2)c3ccc(c(c3)C(=O)O)Cl)SC1=Nc4ccccc4

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SMILES CANONICAL

CACTVS 3.341COCCN1C(=O)\C(SC1=Nc2ccccc2)=C/c3oc(cc3)c4ccc(Cl)c(c4)C(O)=O
OpenEye OEToolkits 1.5.0COCCN1C(=O)C(=Cc2ccc(o2)c3ccc(c(c3)C(=O)O)Cl)SC1=Nc4ccccc4

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InChI

InChI 1.03InChI=1S/C24H19ClN2O5S/c1-31-12-11-27-22(28)21(33-24(27)26-16-5-3-2-4-6-16)14-17-8-10-20(32-17)15-7-9-19(25)18(13-15)23(29)30/h2-10,13-14H,11-12H2,1H3,(H,29,30)/b21-14+,26-24-

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InChIKey

InChI 1.03BLYOIVXXTIAFFL-QPVYCHHJSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-chloro-5-(5-{(E)-[(2Z)-3-(2-methoxyethyl)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid
OpenEye OEToolkits 1.5.02-chloro-5-[5-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

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PDB entries

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PDB-2glm:
Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(FabZ) from Helicobacter pylori complexed with Compound 2

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