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- ChemComp-QEM: 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: QEM
NameName: 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol

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Chemical information

Composition
Formula: C22H29NO2 / Number of atoms: 54 / Formula weight: 339.471 / Formal charge: 0
Others

3qem

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QEM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QEM
History
Create componentJan 28, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / 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

ACDLabs 12.01Oc1ccc(cc1)C(O)C(CN2CCC(CC2)Cc3ccccc3)C
CACTVS 3.370C[CH](CN1CC[CH](CC1)Cc2ccccc2)[CH](O)c3ccc(O)cc3
OpenEye OEToolkits 1.7.0CC(CN1CCC(CC1)Cc2ccccc2)C(c3ccc(cc3)O)O

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SMILES CANONICAL

CACTVS 3.370C[C@@H](CN1CC[C@H](CC1)Cc2ccccc2)[C@@H](O)c3ccc(O)cc3
OpenEye OEToolkits 1.7.0C[C@@H](CN1CCC(CC1)Cc2ccccc2)[C@H](c3ccc(cc3)O)O

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InChI

InChI 1.03InChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3/t17-,22+/m0/s1

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InChIKey

InChI 1.03WVZSEUPGUDIELE-HTAPYJJXSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol
OpenEye OEToolkits 1.7.04-[(1R,2S)-1-hydroxy-2-methyl-3-[4-(phenylmethyl)piperidin-1-yl]propyl]phenol

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PDB entries

Showing all 4 items

PDB-3qem:
Crystal structure of amino terminal domains of the NMDA receptor subunit GluN1 and GluN2B in complex with Ro 25-6981

PDB-4tll:
Crystal structure of GluN1/GluN2B NMDA receptor, structure 1

PDB-4tlm:
Crystal structure of GluN1/GluN2B NMDA receptor, structure 2

PDB-5iov:
Cryo-EM structure of GluN1/GluN2B NMDA receptor in the glutamate/glycine/Ro25-6981-bound conformation

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