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- ChemComp-6PM: 5-[(1S)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'H,2H-3,4'-bipy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6PM
NameName: 5-[(1S)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole

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Chemical information

Composition
Formula: C17H20N4O / Number of atoms: 42 / Formula weight: 296.367 / Formal charge: 0
Others

5k0g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6PM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K0G
History
Create componentMay 18, 2016
Initial releaseSep 7, 2016
External linksUniChem / ChemSpider / 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 12.01c1c(c(C)nn1C)c3nnc(C(c2ccc(OC)cc2)C)c3
CACTVS 3.385COc1ccc(cc1)[CH](C)c2cc([nH]n2)c3cn(C)nc3C
OpenEye OEToolkits 2.0.4Cc1c(cn(n1)C)c2cc(n[nH]2)C(C)c3ccc(cc3)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)[C@H](C)c2cc([nH]n2)c3cn(C)nc3C
OpenEye OEToolkits 2.0.4Cc1c(cn(n1)C)c2cc(n[nH]2)[C@@H](C)c3ccc(cc3)OC

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InChI

InChI 1.03InChI=1S/C17H20N4O/c1-11(13-5-7-14(22-4)8-6-13)16-9-17(19-18-16)15-10-21(3)20-12(15)2/h5-11H,1-4H3,(H,18,19)/t11-/m0/s1

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InChIKey

InChI 1.03MWUFWVBVAVNBCP-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(1S)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole
OpenEye OEToolkits 2.0.44-[3-[(1~{S})-1-(4-methoxyphenyl)ethyl]-1~{H}-pyrazol-5-yl]-1,3-dimethyl-pyrazole

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PDB entries

Showing all 1 items

PDB-5k0g:
Crystal Structure of COMT in complex with 4-[5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-1,3-dimethylpyrazole

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