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- ChemComp-6Z1: 2-[5-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-2-oxidanyl-phenyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6Z1
NameName: 2-[5-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid

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Chemical information

Composition
Formula: C17H13N3O5 / Number of atoms: 38 / Formula weight: 339.302 / Formal charge: 0
Others

5a7p

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6Z1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A7P
History
Create componentJul 9, 2015
Initial releaseJan 13, 2016
External linksUniChem / ChemSpider / BindingDB / 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

CACTVS 3.385Cc1onc(c1)C(=O)Nc2ccc(O)c(c2)c3cc(ccn3)C(O)=O
OpenEye OEToolkits 1.7.6Cc1cc(no1)C(=O)Nc2ccc(c(c2)c3cc(ccn3)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1onc(c1)C(=O)Nc2ccc(O)c(c2)c3cc(ccn3)C(O)=O
OpenEye OEToolkits 1.7.6Cc1cc(no1)C(=O)Nc2ccc(c(c2)c3cc(ccn3)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C17H13N3O5/c1-9-6-14(20-25-9)16(22)19-11-2-3-15(21)12(8-11)13-7-10(17(23)24)4-5-18-13/h2-8,21H,1H3,(H,19,22)(H,23,24)

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InChIKey

InChI 1.03SXVDKQLIPBWXCB-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.62-[5-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-2-oxidanyl-phenyl]pyridine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5a7p:
Crystal structure of human JMJD2A in complex with compound 36

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