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- ChemComp-NM8: 6-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}... -

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Basic information

EntryDatabase: PDB chemical components / ID: NM8
NameName: 6-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}naphthalene-1-carboxamide
Synonyms: (Z)-6-(5-((2,4-dioxothiazolidin-5-ylidene)methyl)furan-2-yl)-N-(3-((4-ethylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-1-naphthamide

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Chemical information

Composition
Formula: C33H29F3N4O4S / Number of atoms: 74 / Formula weight: 634.668 / Formal charge: 0
Others

3qf9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NM8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QF9
History
Create componentJan 25, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C1C(\SC(=O)N1)=C\c6oc(c5cc4cccc(C(=O)Nc2cc(cc(c2)CN3CCN(CC)CC3)C(F)(F)F)c4cc5)cc6
CACTVS 3.370CCN1CCN(CC1)Cc2cc(NC(=O)c3cccc4cc(ccc34)c5oc(cc5)C=C6SC(=O)NC6=O)cc(c2)C(F)(F)F
OpenEye OEToolkits 1.7.0CCN1CCN(CC1)Cc2cc(cc(c2)NC(=O)c3cccc4c3ccc(c4)c5ccc(o5)C=C6C(=O)NC(=O)S6)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.370CCN1CCN(CC1)Cc2cc(NC(=O)c3cccc4cc(ccc34)c5oc(cc5)/C=C/6SC(=O)NC/6=O)cc(c2)C(F)(F)F
OpenEye OEToolkits 1.7.0CCN1CCN(CC1)Cc2cc(cc(c2)NC(=O)c3cccc4c3ccc(c4)c5ccc(o5)/C=C\6/C(=O)NC(=O)S6)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C33H29F3N4O4S/c1-2-39-10-12-40(13-11-39)19-20-14-23(33(34,35)36)17-24(15-20)37-30(41)27-5-3-4-21-16-22(6-8-26(21)27)28-9-7-25(44-28)18-29-31(42)38-32(43)45-29/h3-9,14-18H,2,10-13,19H2,1H3,(H,37,41)(H,38,42,43)/b29-18-

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InChIKey

InChI 1.03QFKROKXEJOKXGQ-MIXAMLLLSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-{5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl}-N-{3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl}naphthalene-1-carboxamide
OpenEye OEToolkits 1.7.06-[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

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PDB entries

Showing all 1 items

PDB-3qf9:
Crystal structure of human proto-oncogene serine threonine kinase (PIM1) in complex with a consensus peptide and a furan-thiazolidinedione ligand

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