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- ChemComp-5YH: 1-[(2R)-3-[3,6-bis(fluoranyl)carbazol-9-yl]-2-oxidanyl-propyl]imi... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 5YH
NameName: 1-[(2R)-3-[3,6-bis(fluoranyl)carbazol-9-yl]-2-oxidanyl-propyl]imidazolidin-2-one

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Chemical information

Composition
Formula: C18H17F2N3O2 / Number of atoms: 42 / Formula weight: 345.343 / Formal charge: 0
Others

7v8y

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5YH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7V8Y
History
Create componentAug 25, 2021
Initial releaseAug 24, 2022
External linksUniChem / ChemSpider / BindingDB / PubChem / SureChEMBL / 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 3.385O[CH](CN1CCNC1=O)Cn2c3ccc(F)cc3c4cc(F)ccc24
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)c3cc(ccc3n2CC(CN4CCNC4=O)O)F

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SMILES CANONICAL

CACTVS 3.385O[C@@H](CN1CCNC1=O)Cn2c3ccc(F)cc3c4cc(F)ccc24
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)c3cc(ccc3n2C[C@H](CN4CCNC4=O)O)F

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InChI

InChI 1.03InChI=1S/C18H17F2N3O2/c19-11-1-3-16-14(7-11)15-8-12(20)2-4-17(15)23(16)10-13(24)9-22-6-5-21-18(22)25/h1-4,7-8,13,24H,5-6,9-10H2,(H,21,25)/t13-/m0/s1

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InChIKey

InChI 1.03MUVYYQQLOKRDQS-ZDUSSCGKSA-N

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PDB entries

Showing all 2 items

PDB-7v8y:
Crystal structure of mouse CRY2 in complex with SHP1703 compound

PDB-7v8z:
Crystal structure of mouse CRY2 in complex with SHP656 compound

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