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- ChemComp-640: (2E)-4-{N'-[4-(4-tert-Butyl-benzyl)-pyridine-3-carbonyl]-hydrazin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 640
NameName: (2E)-4-{N'-[4-(4-tert-Butyl-benzyl)-pyridine-3-carbonyl]-hydrazino}-4-oxo-but-2-enoic acid

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Chemical information

Composition
Formula: C21H23N3O4 / Number of atoms: 51 / Formula weight: 381.425 / Formal charge: 0
Others

4cxx

Type: non-polymer / PDB classification: HETAIN / Three letter code: 640 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CXX
History
Create componentApr 9, 2014
Initial releaseOct 1, 2014
Modify nameOct 8, 2014
Modify formulaOct 8, 2014
Other modificationOct 8, 2014
External linksUniChem / ChemSpider / ChEMBL / 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=C(c1c(ccnc1)Cc2ccc(cc2)C(C)(C)C)NNC(=O)\C=C\C(=O)O
CACTVS 3.385CC(C)(C)c1ccc(Cc2ccncc2C(=O)NNC(=O)C=CC(O)=O)cc1
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)Cc2ccncc2C(=O)NNC(=O)C=CC(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)c1ccc(Cc2ccncc2C(=O)NNC(=O)/C=C/C(O)=O)cc1
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)Cc2ccncc2C(=O)NNC(=O)/C=C/C(=O)O

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InChI

InChI 1.03InChI=1S/C21H23N3O4/c1-21(2,3)16-6-4-14(5-7-16)12-15-10-11-22-13-17(15)20(28)24-23-18(25)8-9-19(26)27/h4-11,13H,12H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)/b9-8+

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InChIKey

InChI 1.03BNGBOJVHKLUMFE-CMDGGOBGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-4-(2-{[4-(4-tert-butylbenzyl)pyridin-3-yl]carbonyl}hydrazinyl)-4-oxobut-2-enoic acid
OpenEye OEToolkits 1.7.6(E)-4-[2-[4-[(4-tert-butylphenyl)methyl]pyridin-3-yl]carbonylhydrazinyl]-4-oxidanylidene-but-2-enoic acid

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PDB entries

Showing all 1 items

PDB-4cxx:
Crystal structure of human FTO in complex with acylhydrazine inhibitor 16

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