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- ChemComp-6D7: (R)-orteronel -

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Basic information

EntryDatabase: PDB chemical components / ID: 6D7
NameName: (R)-orteronel
Synonyms: 6-[(7R)-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide

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Chemical information

Composition
Formula: C18H17N3O2 / Number of atoms: 40 / Formula weight: 307.346 / Formal charge: 0
Others

5irq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6D7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IRQ
History
Create componentMar 16, 2016
Initial releaseMar 15, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / Nikkaji / PubChem / PubChem_TPharma / 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

ACDLabs 12.01C3(c1cc2c(cc1)cc(C(NC)=O)cc2)(CCn4cncc34)O
CACTVS 3.385CNC(=O)c1ccc2cc(ccc2c1)[C]3(O)CCn4cncc34
OpenEye OEToolkits 2.0.4CNC(=O)c1ccc2cc(ccc2c1)C3(CCn4c3cnc4)O

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1ccc2cc(ccc2c1)[C@]3(O)CCn4cncc34
OpenEye OEToolkits 2.0.4CNC(=O)c1ccc2cc(ccc2c1)[C@@]3(CCn4c3cnc4)O

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InChI

InChI 1.03InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m1/s1

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InChIKey

InChI 1.03OZPFIJIOIVJZMN-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(7R)-7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl]-N-methylnaphthalene-2-carboxamide
OpenEye OEToolkits 2.0.4~{N}-methyl-6-[(7~{R})-7-oxidanyl-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl]naphthalene-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5irq:
Human cytochrome P450 17A1 bound to inhibitors (R)- and (S)- orteronel

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