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- ChemComp-6MK: (2E)-4-[N'-(4-benzyl-pyridine-3-carbonyl)-hydrazino]-4-oxo-but-2-... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 6MK
NameName: (2E)-4-[N'-(4-benzyl-pyridine-3-carbonyl)-hydrazino]-4-oxo-but-2-enoic acid
Synonyms: SHF-3

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Chemical information

Composition
Formula: C17H15N3O4 / Number of atoms: 39 / Formula weight: 325.319 / Formal charge: 0
Others

4cxw

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6MK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CXW
History
Create componentApr 9, 2014
Modify synonymsJul 11, 2014
Initial releaseOct 1, 2014
Modify nameOct 8, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / PubChem / 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 12.01O=C(c1c(ccnc1)Cc2ccccc2)NNC(=O)\C=C\C(=O)O
CACTVS 3.385OC(=O)C=CC(=O)NNC(=O)c1cnccc1Cc2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cc2ccncc2C(=O)NNC(=O)C=CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)\C=C\C(=O)NNC(=O)c1cnccc1Cc2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cc2ccncc2C(=O)NNC(=O)/C=C/C(=O)O

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InChI

InChI 1.03InChI=1S/C17H15N3O4/c21-15(6-7-16(22)23)19-20-17(24)14-11-18-9-8-13(14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,19,21)(H,20,24)(H,22,23)/b7-6+

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InChIKey

InChI 1.03OYQFTVWCICJGMS-VOTSOKGWSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4cxw:
Crystal structure of human FTO in complex with subfamily-selective inhibitor 12

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