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- ChemComp-NVN: 1-[6,8-bis(fluoranyl)-2-methyl-quinolin-4-yl]-3-[4-(dimethylamino... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: NVN
NameName: 1-[6,8-bis(fluoranyl)-2-methyl-quinolin-4-yl]-3-[4-(dimethylamino)phenyl]urea
Commentantagonist, medication*YM

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Chemical information

Composition
Formula: C19H18F2N4O / Number of atoms: 44 / Formula weight: 356.369 / Formal charge: 0
Others

6tq9

Type: non-polymer / PDB classification: HETAIN / Three letter code: NVN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TQ9
History
Create componentDec 16, 2019
Initial releaseJan 1, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / GtoPharmacology / HMDB / 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

CACTVS 3.385CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1
OpenEye OEToolkits 2.0.7Cc1cc(c2cc(cc(c2n1)F)F)NC(=O)Nc3ccc(cc3)N(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)c1ccc(NC(=O)Nc2cc(C)nc3c(F)cc(F)cc23)cc1
OpenEye OEToolkits 2.0.7Cc1cc(c2cc(cc(c2n1)F)F)NC(=O)Nc3ccc(cc3)N(C)C

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InChI

InChI 1.03InChI=1S/C19H18F2N4O/c1-11-8-17(15-9-12(20)10-16(21)18(15)22-11)24-19(26)23-13-4-6-14(7-5-13)25(2)3/h4-10H,1-3H3,(H2,22,23,24,26)

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InChIKey

InChI 1.03JTARFZSNUAGHRB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tq9:
Crystal structure of the Orexin-1 receptor in complex with SB-408124

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