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- ChemComp-JRP: (1~{R},10~{R},12~{S})-15-oxa-8-azatetracyclo[8.5.0.0^{1,12}.0^{2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: JRP
NameName: (1~{R},10~{R},12~{S})-15-oxa-8-azatetracyclo[8.5.0.0^{1,12}.0^{2,7}]pentadeca-2(7),3,5-trien-9-one
Synonyms: (3aS,4aR,10bR)-3,3a,4,4a-tetrahydro-2H-furo[2',3':2,3]cyclobuta[1,2-c]quinolin-5(6H)-one

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Chemical information

Composition
Formula: C13H13NO2 / Number of atoms: 29 / Formula weight: 215.248 / Formal charge: 0
Others

7zp7

Type: non-polymer / PDB classification: HETAIN / Three letter code: JRP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZP7
History
Create componentMay 9, 2022
Modify descriptorAug 22, 2022
Initial releaseSep 28, 2022
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 3.385O=C1Nc2ccccc2[C]34OCC[CH]3C[CH]14
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C34C(CCO3)CC4C(=O)N2

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SMILES CANONICAL

CACTVS 3.385O=C1Nc2ccccc2[C@@]34OCC[C@@H]3C[C@@H]14
OpenEye OEToolkits 2.0.7c1ccc2c(c1)[C@]34[C@H](CCO3)C[C@H]4C(=O)N2

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InChI

InChI 1.06InChI=1S/C13H13NO2/c15-12-10-7-8-5-6-16-13(8,10)9-3-1-2-4-11(9)14-12/h1-4,8,10H,5-7H2,(H,14,15)/t8-,10+,13+/m1/s1

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InChIKey

InChI 1.06OZWFNGUWVOXWOF-DVYJOKAKSA-N

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PDB entries

Showing all 1 items

PDB-7zp7:
Crystal structure of evolved photoenzyme EnT1.3 (truncated) with bound product

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