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- ChemComp-MY7: 2-(3-methyl-5-oxidanylidene-4-phenyl-4~{H}-pyrazol-1-yl)-3~{H}-be... -

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Basic information

EntryDatabase: PDB chemical components / ID: MY7
NameName: 2-(3-methyl-5-oxidanylidene-4-phenyl-4~{H}-pyrazol-1-yl)-3~{H}-benzimidazole-5-carboxylic acid

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Chemical information

Composition
Formula: C18H14N4O3 / Number of atoms: 39 / Formula weight: 334.329 / Formal charge: 0
Others

6g5x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MY7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6G5X
History
Create componentApr 3, 2018
Initial releaseApr 10, 2019
External linksUniChem / ChemSpider / 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 3.385CC1=NN(C(=O)[CH]1c2ccccc2)c3[nH]c4cc(ccc4n3)C(O)=O
OpenEye OEToolkits 2.0.6CC1=NN(C(=O)C1c2ccccc2)c3[nH]c4cc(ccc4n3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC1=NN(C(=O)[C@@H]1c2ccccc2)c3[nH]c4cc(ccc4n3)C(O)=O
OpenEye OEToolkits 2.0.6CC1=NN(C(=O)C1c2ccccc2)c3[nH]c4cc(ccc4n3)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H14N4O3/c1-10-15(11-5-3-2-4-6-11)16(23)22(21-10)18-19-13-8-7-12(17(24)25)9-14(13)20-18/h2-9,15H,1H3,(H,19,20)(H,24,25)/t15-/m0/s1

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InChIKey

InChI 1.03IRYCJDGHIUCPHS-HNNXBMFYSA-N

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PDB entries

Showing all 1 items

PDB-6g5x:
Crystal Structure of KDM4A with compound YP-02-145

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