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- ChemComp-R9V: (3-endo)-8-benzyl-8-azabicyclo[3.2.1]octan-3-ol -

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Basic information

EntryDatabase: PDB chemical components / ID: R9V
NameName: (3-endo)-8-benzyl-8-azabicyclo[3.2.1]octan-3-ol

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Chemical information

Composition
Formula: C14H19NO / Number of atoms: 35 / Formula weight: 217.307 / Formal charge: 0
Others

5rc0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: R9V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RC0
History
Create componentFeb 10, 2020
Modify model coordinates codeMar 19, 2020
Initial releaseJun 3, 2020
External linksUniChem / ChemSpider / 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 12.01c1ccccc1CN3C2CC(CC3CC2)O
CACTVS 3.385O[CH]1C[CH]2CC[CH](C1)N2Cc3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)CN2C3CCC2CC(C3)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1C[C@H]2CC[C@@H](C1)N2Cc3ccccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)CN2[C@@H]3CC[C@H]2CC(C3)O

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InChI

InChI 1.03InChI=1S/C14H19NO/c16-14-8-12-6-7-13(9-14)15(12)10-11-4-2-1-3-5-11/h1-5,12-14,16H,6-10H2/t12-,13+,14+

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InChIKey

InChI 1.03HCBGIBWAPOFRKI-WDNDVIMCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3-endo)-8-benzyl-8-azabicyclo[3.2.1]octan-3-ol
OpenEye OEToolkits 2.0.6(1~{R},5~{S})-8-(phenylmethyl)-8-azabicyclo[3.2.1]octan-3-ol

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PDB entries

Showing all 4 items

PDB-5r20:
PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry E06, DMSO-free

PDB-5rc0:
PanDDA analysis group deposition -- Endothiapepsin changed state model for fragment F2X-Entry Library E06a

PDB-7ldx:
SARS-CoV-2 Main protease immature form - F2X Entry Library E06 fragment

PDB-8cfk:
Crystal structure of S-adenosyl-L-homocysteine hydrolase from P. aeruginosa in complex with F2X-Entry library fragment E06

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