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- ChemComp-HRH: (4~{S})-5-(3-chloranyl-2-fluoranyl-phenyl)-4-(4-chloranyl-2-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: HRH
NameName: (4~{S})-5-(3-chloranyl-2-fluoranyl-phenyl)-4-(4-chloranyl-2-methyl-phenyl)-3-propan-2-yl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one

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Chemical information

Composition
Formula: C21H18Cl2FN3O / Number of atoms: 46 / Formula weight: 418.292 / Formal charge: 0
Others

6q9h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HRH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q9H
History
Create componentDec 18, 2018
Initial releaseMay 15, 2019
External linksUniChem / ChemSpider / 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 3.385CC(C)c1n[nH]c2C(=O)N([CH](c3ccc(Cl)cc3C)c12)c4cccc(Cl)c4F
OpenEye OEToolkits 2.0.6Cc1cc(ccc1C2c3c([nH]nc3C(C)C)C(=O)N2c4cccc(c4F)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)c1n[nH]c2C(=O)N([C@@H](c3ccc(Cl)cc3C)c12)c4cccc(Cl)c4F
OpenEye OEToolkits 2.0.6Cc1cc(ccc1[C@H]2c3c([nH]nc3C(C)C)C(=O)N2c4cccc(c4F)Cl)Cl

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InChI

InChI 1.03InChI=1S/C21H18Cl2FN3O/c1-10(2)18-16-19(26-25-18)21(28)27(15-6-4-5-14(23)17(15)24)20(16)13-8-7-12(22)9-11(13)3/h4-10,20H,1-3H3,(H,25,26)/t20-/m0/s1

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InChIKey

InChI 1.03YQYGNXBWYDOKTG-FQEVSTJZSA-N

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PDB entries

Showing all 1 items

PDB-6q9h:
HDM2 (17-111, WILD TYPE) COMPLEXED WITH COMPOUND 11 AT 2.0A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes

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