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- ChemComp-V8D: Etomidate -

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Basic information

EntryDatabase: PDB chemical components / ID: V8D
NameName: Etomidate

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Chemical information

Composition
Formula: C14H16N2O2 / Number of atoms: 34 / Formula weight: 244.289 / Formal charge: 0
Others

6x3v

Type: non-polymer / PDB classification: HETAIN / Three letter code: V8D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X3V
History
Create componentJul 14, 2020
Initial releaseSep 9, 2020
Modify nameJan 23, 2024
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / DailyMed / DrugBank / GtoPharmacology / HMDB / 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 12.01C(C)(n1c(cnc1)C(OCC)=O)c2ccccc2
CACTVS 3.385CCOC(=O)c1cncn1[CH](C)c2ccccc2
OpenEye OEToolkits 2.0.7CCOC(=O)c1cncn1C(C)c2ccccc2

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)c1cncn1[C@H](C)c2ccccc2
OpenEye OEToolkits 2.0.7CCOC(=O)c1cncn1[C@H](C)c2ccccc2

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InChI

InChI 1.03InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1

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InChIKey

InChI 1.03NPUKDXXFDDZOKR-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate
OpenEye OEToolkits 2.0.7ethyl 3-[(1~{R})-1-phenylethyl]imidazole-4-carboxylate

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PDB entries

Showing all 5 items

PDB-6x3v:
Human GABAA receptor alpha1-beta2-gamma2 subtype in complex with GABA plus etomidate

PDB-8f6y:
Cryo-EM structure of Torpedo nicotinic acetylcholine receptor in complex with etomidate, desensitized-like state

PDB-8pvb:
Structure of GABAAR determined by cryoEM at 100 keV

PDB-9fg9:
Cryo-EM structure of the full-length alpha1beta3gamma2 GABA(A) receptor in complex with GABA and Etomidate in the long-lived symmetric desensitised state

PDB-9fgg:
Cryo-EM structure of the full-length alpha1beta3gamma2 GABA(A) receptor in Saposin A nanodisc bound to GABA and Etomidate in the long-lived symmetric desensitised state

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