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- ChemComp-QEL: 4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol -

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Basic information

EntryDatabase: PDB chemical components / ID: QEL
NameName: 4-[(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol
Synonyms: Ifenprodil

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Chemical information

Composition
Formula: C21H27NO2 / Number of atoms: 51 / Formula weight: 325.445 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: QEL / Ideal coordinates details: Corina
History
Create componentJan 28, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsOct 21, 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

ACDLabs 12.01OC(c1ccc(O)cc1)C(N2CCC(CC2)Cc3ccccc3)C
CACTVS 3.370C[CH]([CH](O)c1ccc(O)cc1)N2CC[CH](CC2)Cc3ccccc3
OpenEye OEToolkits 1.7.0CC(C(c1ccc(cc1)O)O)N2CCC(CC2)Cc3ccccc3

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SMILES CANONICAL

CACTVS 3.370C[C@@H]([C@H](O)c1ccc(O)cc1)N2CC[C@@H](CC2)Cc3ccccc3
OpenEye OEToolkits 1.7.0C[C@@H](C(c1ccc(cc1)O)O)N2CCC(CC2)Cc3ccccc3

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InChI

InChI 1.03InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/t16-,21-/m0/s1

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InChIKey

InChI 1.03UYNVMODNBIQBMV-KKSFZXQISA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 4 items

PDB-3qel:
Crystal structure of amino terminal domains of the NMDA receptor subunit GluN1 and GluN2B in complex with ifenprodil

PDB-4pe5:
Crystal Structure of GluN1a/GluN2B NMDA Receptor Ion Channel

PDB-5ewj:
CRYSTAL STRUCTURE OF AMINO TERMINAL DOMAINS OF THE NMDA RECEPTOR SUBUNIT GLUN1 AND GLUN2B IN COMPLEX WITH IFENPRODIL

PDB-7aqi:
Structure of SARS-CoV-2 Main Protease bound to Ifenprodil

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