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- ChemComp-N9T: (1~{R},3~{S})-~{N}-(6,7-dimethoxy-2-oxidanylidene-chromen-3-yl)-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: N9T
NameName: (1~{R},3~{S})-~{N}-(6,7-dimethoxy-2-oxidanylidene-chromen-3-yl)-3-[(phenylmethyl)amino]cyclohexane-1-carboxamide

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Chemical information

Composition
Formula: C25H28N2O5 / Number of atoms: 60 / Formula weight: 436.5 / Formal charge: 0
Others

6thr
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: N9T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6THR
History
Create componentNov 21, 2019
Initial releaseJun 10, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 3.385COc1cc2OC(=O)C(=Cc2cc1OC)NC(=O)[CH]3CCC[CH](C3)NCc4ccccc4
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)OC(=O)C(=C2)NC(=O)C3CCCC(C3)NCc4ccccc4

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SMILES CANONICAL

CACTVS 3.385COc1cc2OC(=O)C(=Cc2cc1OC)NC(=O)[C@@H]3CCC[C@@H](C3)NCc4ccccc4
OpenEye OEToolkits 2.0.7COc1cc2c(cc1OC)OC(=O)C(=C2)NC(=O)[C@@H]3CCC[C@@H](C3)NCc4ccccc4

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InChI

InChI 1.03InChI=1S/C25H28N2O5/c1-30-22-13-18-12-20(25(29)32-21(18)14-23(22)31-2)27-24(28)17-9-6-10-19(11-17)26-15-16-7-4-3-5-8-16/h3-5,7-8,12-14,17,19,26H,6,9-11,15H2,1-2H3,(H,27,28)/t17-,19+/m1/s1

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InChIKey

InChI 1.03UGTGSTDFYWUXNH-MJGOQNOKSA-N

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PDB entries

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PDB-6tt0:
Crystal structure of a potent and reversible dual binding site Acetylcholinesterase chiral inhibitor

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