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- ChemComp-4RK: (2Z,5Z)-2-[(4-ethylphenyl)imino]-3-methyl-5-[(2-{[4-(1H-tetrazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4RK
NameName: (2Z,5Z)-2-[(4-ethylphenyl)imino]-3-methyl-5-[(2-{[4-(1H-tetrazol-5-yl)phenyl]amino}pyridin-4-yl)methylidene]-1,3-thiazolidin-4-one

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Chemical information

Composition
Formula: C25H22N8OS / Number of atoms: 57 / Formula weight: 482.56 / Formal charge: 0
Others

4zts

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4RK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZTS
History
Create componentMay 15, 2015
Initial releaseJul 20, 2016
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 12.01CCc1ccc(cc1)\N=C2\N(C(C(S2)=[C@H]c5cc(Nc3ccc(cc3)c4nnnn4)ncc5)=O)C
CACTVS 3.385CCc1ccc(cc1)N=C2SC(=Cc3ccnc(Nc4ccc(cc4)c5[nH]nnn5)c3)C(=O)N2C
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccnc(c3)Nc4ccc(cc4)c5[nH]nnn5)S2)C

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SMILES CANONICAL

CACTVS 3.385CCc1ccc(cc1)N=C2S\C(=C/c3ccnc(Nc4ccc(cc4)c5[nH]nnn5)c3)C(=O)N2C
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)/N=C\2/N(C(=O)/C(=C/c3ccnc(c3)Nc4ccc(cc4)c5[nH]nnn5)/S2)C

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InChI

InChI 1.03InChI=1S/C25H22N8OS/c1-3-16-4-8-20(9-5-16)28-25-33(2)24(34)21(35-25)14-17-12-13-26-22(15-17)27-19-10-6-18(7-11-19)23-29-31-32-30-23/h4-15H,3H2,1-2H3,(H,26,27)(H,29,30,31,32)/b21-14-,28-25-

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InChIKey

InChI 1.03WWPZBBQLQAEXGE-ZMSDRGEISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-methyl-5-[(2-{[4-(1H-tetrazol-5-yl)phenyl]amino}pyridin-4-yl)methylidene]-1,3-thiazolidin-4-one
OpenEye OEToolkits 1.9.2(2Z,5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-[[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]amino]pyridin-4-yl]methylidene]-1,3-thiazolidin-4-one

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PDB entries

Showing all 1 items

PDB-4zts:
Human Aurora A catalytic domain bound to FK1142

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