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- ChemComp-7SU: (E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7SU
NameName: (E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylic acid
Synonyms: (2E)-3-(1-{[5-(2-Fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazol-4-yl]carbonyl}-3-methyl-1H-indol-4-yl)prop-2-enoic acid

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Chemical information

Composition
Formula: C25H18Cl3FN2O4 / Number of atoms: 53 / Formula weight: 535.779 / Formal charge: 0
Others

7pjn

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7SU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PJN
History
Create componentAug 25, 2021
Modify formulaSep 1, 2021
Modify nameSep 7, 2021
Modify synonymsOct 4, 2021
Modify synonymsOct 11, 2021
Initial releaseJul 13, 2022
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

CACTVS 3.385Cc1cn(C(=O)c2c(onc2c3c(Cl)cc(Cl)cc3Cl)C(C)(C)F)c4cccc(C=CC(O)=O)c14
OpenEye OEToolkits 2.0.7Cc1cn(c2c1c(ccc2)C=CC(=O)O)C(=O)c3c(noc3C(C)(C)F)c4c(cc(cc4Cl)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1cn(C(=O)c2c(onc2c3c(Cl)cc(Cl)cc3Cl)C(C)(C)F)c4cccc(\C=C\C(O)=O)c14
OpenEye OEToolkits 2.0.7Cc1cn(c2c1c(ccc2)/C=C/C(=O)O)C(=O)c3c(noc3C(C)(C)F)c4c(cc(cc4Cl)Cl)Cl

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InChI

InChI 1.03InChI=1S/C25H18Cl3FN2O4/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)28/h4-11H,1-3H3,(H,32,33)/b8-7+

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InChIKey

InChI 1.03BOOMBLZEOHXPPX-BQYQJAHWSA-N

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PDB entries

Showing all 1 items

PDB-7pjn:
Crystal Structure of Ivosidenib-resistant IDH1 variant R132C S280F in complex with NADPH and inhibitor DS-1001B

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