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- ChemComp-6RM: 7-[(4-fluoranylphenoxy)methyl]-3-[(1~{R},2~{R})-2-(hydroxymethyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6RM
NameName: 7-[(4-fluoranylphenoxy)methyl]-3-[(1~{R},2~{R})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

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Chemical information

Composition
Formula: C18H17FN2O3S / Number of atoms: 42 / Formula weight: 360.403 / Formal charge: 0
Others

5kcj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6RM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KCJ
History
Create componentJun 7, 2016
Initial releaseJul 13, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385CC1=C([CH]2C[CH]2CO)N3C(=O)C=C(COc4ccc(F)cc4)N=C3S1
OpenEye OEToolkits 2.0.5CC1=C(N2C(=O)C=C(N=C2S1)COc3ccc(cc3)F)C4CC4CO

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SMILES CANONICAL

CACTVS 3.385CC1=C([C@@H]2C[C@H]2CO)N3C(=O)C=C(COc4ccc(F)cc4)N=C3S1
OpenEye OEToolkits 2.0.5CC1=C(N2C(=O)C=C(N=C2S1)COc3ccc(cc3)F)[C@@H]4C[C@H]4CO

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InChI

InChI 1.03InChI=1S/C18H17FN2O3S/c1-10-17(15-6-11(15)8-22)21-16(23)7-13(20-18(21)25-10)9-24-14-4-2-12(19)3-5-14/h2-5,7,11,15,22H,6,8-9H2,1H3/t11-,15+/m0/s1

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InChIKey

InChI 1.03CJDCZVBFZVDWJU-XHDPSFHLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.57-[(4-fluoranylphenoxy)methyl]-3-[(1~{R},2~{R})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

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PDB entries

Showing all 3 items

PDB-5kcj:
Structure of the human GluN1/GluN2A LBD in complex with GNE6901

PDB-7eor:
Structure of the human GluN1/GluN2A NMDA receptor in the glycine/glutamate/GNE-6901 bound state

PDB-7eou:
Structure of the human GluN1/GluN2A NMDA receptor in the glycine/glutamate/GNE-6901/9-AA bound state

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