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- ChemComp-JLW: 3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: JLW
NameName: 3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-benzamide

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Chemical information

Composition
Formula: C22H29N5O5S / Number of atoms: 62 / Formula weight: 475.561 / Formal charge: 0
Others

6qzh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JLW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QZH
History
Create componentMar 11, 2019
Initial releaseSep 4, 2019
External linksUniChem / ChemSpider / 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)C(=O)c1c(C)ccc(NC2=N[S](=O)(=O)N=C2N[CH](c3oc(C)cc3)C(C)(C)C)c1O
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1C(=O)N(C)C)O)NC2=NS(=O)(=O)N=C2NC(c3ccc(o3)C)C(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)c1c(C)ccc(NC2=N[S](=O)(=O)N=C2N[C@@H](c3oc(C)cc3)C(C)(C)C)c1O
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1C(=O)N(C)C)O)NC2=NS(=O)(=O)N=C2N[C@@H](c3ccc(o3)C)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C22H29N5O5S/c1-12-8-10-14(17(28)16(12)21(29)27(6)7)23-19-20(26-33(30,31)25-19)24-18(22(3,4)5)15-11-9-13(2)32-15/h8-11,18,28H,1-7H3,(H,23,25)(H,24,26)/t18-/m0/s1

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InChIKey

InChI 1.03MAYXLCLBDVEYAL-SFHVURJKSA-N

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PDB entries

Showing all 1 items

PDB-6qzh:
Structure of the human CC Chemokine Receptor 7 in complex with the intracellular allosteric antagonist Cmp2105 and the insertion protein Sialidase NanA

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