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- ChemComp-M0B: 2-[4-[2,6-bis(fluoranyl)phenoxy]-5-methyl-3-propan-2-yloxy-pyrazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: M0B
NameName: 2-[4-[2,6-bis(fluoranyl)phenoxy]-5-methyl-3-propan-2-yloxy-pyrazol-1-yl]-5-cyclopropyl-3-fluoranyl-pyridine

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Chemical information

Composition
Formula: C21H20F3N3O2 / Number of atoms: 49 / Formula weight: 403.398 / Formal charge: 0
Others

6syp

Type: non-polymer / PDB classification: HETAIN / Three letter code: M0B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SYP
History
Create componentOct 1, 2019
Initial releaseOct 9, 2019
External linksUniChem / ChemSpider / BindingDB / 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

CACTVS 3.385CC(C)Oc1nn(c(C)c1Oc2c(F)cccc2F)c3ncc(cc3F)C4CC4
OpenEye OEToolkits 2.0.7Cc1c(c(nn1c2c(cc(cn2)C3CC3)F)OC(C)C)Oc4c(cccc4F)F

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1nn(c(C)c1Oc2c(F)cccc2F)c3ncc(cc3F)C4CC4
OpenEye OEToolkits 2.0.7Cc1c(c(nn1c2c(cc(cn2)C3CC3)F)OC(C)C)Oc4c(cccc4F)F

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InChI

InChI 1.03InChI=1S/C21H20F3N3O2/c1-11(2)28-21-18(29-19-15(22)5-4-6-16(19)23)12(3)27(26-21)20-17(24)9-14(10-25-20)13-7-8-13/h4-6,9-11,13H,7-8H2,1-3H3

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InChIKey

InChI 1.03JNAABFZPXJJMPX-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6syp:
Human DHODH bound to inhibitor IPP/CNRS-A017

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