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- ChemComp-4RJ: 6-({4-[(Z)-{(2Z)-2-[(4-ethylphenyl)imino]-3-methyl-4-oxo-1,3-thia... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4RJ
NameName: 6-({4-[(Z)-{(2Z)-2-[(4-ethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene}methyl]pyridin-2-yl}amino)pyridine-3-carboxylic acid

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Chemical information

Composition
Formula: C24H21N5O3S / Number of atoms: 54 / Formula weight: 459.52 / Formal charge: 0
Others

4ztr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4RJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZTR
History
Create componentMay 15, 2015
Initial releaseJul 20, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / SureChEMBL / 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 12.01CCc4ccc(\N=C1\N(C(C(S1)=[C@H]c3cc(Nc2ncc(cc2)C(=O)O)ncc3)=O)C)cc4
CACTVS 3.385CCc1ccc(cc1)N=C2SC(=Cc3ccnc(Nc4ccc(cn4)C(O)=O)c3)C(=O)N2C
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccnc(c3)Nc4ccc(cn4)C(=O)O)S2)C

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SMILES CANONICAL

CACTVS 3.385CCc1ccc(cc1)N=C2S\C(=C/c3ccnc(Nc4ccc(cn4)C(O)=O)c3)C(=O)N2C
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)/N=C\2/N(C(=O)/C(=C/c3ccnc(c3)Nc4ccc(cn4)C(=O)O)/S2)C

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InChI

InChI 1.03InChI=1S/C24H21N5O3S/c1-3-15-4-7-18(8-5-15)27-24-29(2)22(30)19(33-24)12-16-10-11-25-21(13-16)28-20-9-6-17(14-26-20)23(31)32/h4-14H,3H2,1-2H3,(H,31,32)(H,25,26,28)/b19-12-,27-24-

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InChIKey

InChI 1.03ZJQWORQRPDYKRS-KGQWDEOMSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-({4-[(Z)-{(2Z)-2-[(4-ethylphenyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene}methyl]pyridin-2-yl}amino)pyridine-3-carboxylic acid
OpenEye OEToolkits 1.9.26-[[4-[(Z)-[(2Z)-2-(4-ethylphenyl)imino-3-methyl-4-oxidanylidene-1,3-thiazolidin-5-ylidene]methyl]pyridin-2-yl]amino]pyridine-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4ztr:
Human Aurora A catalytic domain bound to FK1141

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