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- ChemComp-NU8: 2-(5,6-dimethoxypyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: NU8
NameName: 2-(5,6-dimethoxypyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one
CommentHTL-6641*YM

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Chemical information

Composition
Formula: C20H15F3N4O5S / Number of atoms: 48 / Formula weight: 480.417 / Formal charge: 0
Others

6tpn

Type: non-polymer / PDB classification: HETAIN / Three letter code: NU8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TPN
History
Create componentDec 13, 2019
Initial releaseJan 1, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / 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 3.385COc1cc(cnc1OC)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4ncccc4[S]2(=O)=O
OpenEye OEToolkits 2.0.7COc1cc(cnc1OC)N2C(=O)N(c3c(cccn3)S2(=O)=O)Cc4c(cc(cc4F)F)F

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SMILES CANONICAL

CACTVS 3.385COc1cc(cnc1OC)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4ncccc4[S]2(=O)=O
OpenEye OEToolkits 2.0.7COc1cc(cnc1OC)N2C(=O)N(c3c(cccn3)S2(=O)=O)Cc4c(cc(cc4F)F)F

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InChI

InChI 1.03InChI=1S/C20H15F3N4O5S/c1-31-16-8-12(9-25-19(16)32-2)27-20(28)26(10-13-14(22)6-11(21)7-15(13)23)18-17(33(27,29)30)4-3-5-24-18/h3-9H,10H2,1-2H3

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InChIKey

InChI 1.03SUQZCEUKWPKXEE-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tpn:
Crystal structure of the Orexin-2 receptor in complex with HTL6641 at 2.61 A resolution

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