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- ChemComp-O4W: 5-chloranyl-3,3-dimethyl-2-[5-[1-(1-methylpyrazol-4-yl)carbonylaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: O4W
NameName: 5-chloranyl-3,3-dimethyl-2-[5-[1-(1-methylpyrazol-4-yl)carbonylazetidin-3-yl]oxypyridin-3-yl]isoindol-1-one

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Chemical information

Composition
Formula: C23H22ClN5O3 / Number of atoms: 54 / Formula weight: 451.905 / Formal charge: 0
Others

6xz9

Type: non-polymer / PDB classification: HETAIN / Three letter code: O4W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XZ9
History
Create componentFeb 3, 2020
Initial releaseJun 24, 2020
External linksUniChem / ChemSpider / BindingDB / PubChem / 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 3.385Cn1cc(cn1)C(=O)N2CC(C2)Oc3cncc(c3)N4C(=O)c5ccc(Cl)cc5C4(C)C
OpenEye OEToolkits 2.0.7CC1(c2cc(ccc2C(=O)N1c3cc(cnc3)OC4CN(C4)C(=O)c5cnn(c5)C)Cl)C

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)C(=O)N2CC(C2)Oc3cncc(c3)N4C(=O)c5ccc(Cl)cc5C4(C)C
OpenEye OEToolkits 2.0.7CC1(c2cc(ccc2C(=O)N1c3cc(cnc3)OC4CN(C4)C(=O)c5cnn(c5)C)Cl)C

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InChI

InChI 1.03InChI=1S/C23H22ClN5O3/c1-23(2)20-6-15(24)4-5-19(20)22(31)29(23)16-7-17(10-25-9-16)32-18-12-28(13-18)21(30)14-8-26-27(3)11-14/h4-11,18H,12-13H2,1-3H3

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InChIKey

InChI 1.03UBYILWVEJSMRTQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6xz9:
Structure of aldosterone synthase (CYP11B2) in complex with 5-chloro-3,3-dimethyl-2-[5-[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxy-3-pyridyl]isoindolin-1-one

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