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- ChemComp-NN6: ~{N}-[azanyl(azanylidene)methylidene]-5-fluoranyl-8-[2,4,6-tris(f... -

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Basic information

EntryDatabase: PDB chemical components / ID: NN6
NameName: ~{N}-[azanyl(azanylidene)methylidene]-5-fluoranyl-8-[2,4,6-tris(fluoranyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide

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Chemical information

Composition
Formula: C17H14F4N4O / Number of atoms: 40 / Formula weight: 366.313 / Formal charge: 0
Others

7um4

Type: non-polymer / PDB classification: HETAIN / Three letter code: NN6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UM4
History
Create componentApr 6, 2022
Modify nameApr 18, 2022
Initial releaseJul 20, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01N\C(N)=N/C(=O)N1CCc2c(C1)c(ccc2F)c1c(F)cc(F)cc1F
CACTVS 3.385NC(N)=NC(=O)N1CCc2c(F)ccc(c2C1)c3c(F)cc(F)cc3F
OpenEye OEToolkits 2.0.7c1cc(c2c(c1c3c(cc(cc3F)F)F)CN(CC2)C(=O)N=C(N)N)F

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SMILES CANONICAL

CACTVS 3.385NC(N)=NC(=O)N1CCc2c(F)ccc(c2C1)c3c(F)cc(F)cc3F
OpenEye OEToolkits 2.0.7c1cc(c2c(c1c3c(cc(cc3F)F)F)CN(CC2)C(=O)N=C(N)N)F

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InChI

InChI 1.03InChI=1S/C17H14F4N4O/c18-8-5-13(20)15(14(21)6-8)10-1-2-12(19)9-3-4-25(7-11(9)10)17(26)24-16(22)23/h1-2,5-6H,3-4,7H2,(H4,22,23,24,26)

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InChIKey

InChI 1.03YBJHLGWWZWMRCD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(diaminomethylidene)-5-fluoro-8-(2,4,6-trifluorophenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[bis(azanyl)methylidene]-5-fluoranyl-8-[2,4,6-tris(fluoranyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide

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PDB entries

Showing all 1 items

PDB-7um4:
Crystal structure of inactive 5-HT5AR in complex with AS2674723

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