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- ChemComp-B0O: (6R,6aS,10S,10aR)-10-methyl-4-phenyl-6-[(1E)-prop-1-en-1-yl]-2,6,... -

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Basic information

EntryDatabase: PDB chemical components / ID: B0O
NameName: (6R,6aS,10S,10aR)-10-methyl-4-phenyl-6-[(1E)-prop-1-en-1-yl]-2,6,6a,7,8,9,10,10a-octahydro-1H-[2]benzopyrano[4,3-c]pyridin-1-one

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Chemical information

Composition
Formula: C22H25NO2 / Number of atoms: 50 / Formula weight: 335.439 / Formal charge: 0
Others

6ix9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B0O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IX9
History
Create componentDec 21, 2018
Initial releaseJul 17, 2019
External linksUniChem / ChemSpider / 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

ACDLabs 12.01C2(=O)C=1C4C(C(\C=C\C)OC=1C(=CN2)c3ccccc3)CCCC4C
CACTVS 3.385CC=C[CH]1OC2=C([CH]3[CH](C)CCC[CH]13)C(=O)NC=C2c4ccccc4
OpenEye OEToolkits 2.0.6CC=CC1C2CCCC(C2C3=C(O1)C(=CNC3=O)c4ccccc4)C

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SMILES CANONICAL

CACTVS 3.385C/C=C/[C@H]1OC2=C([C@@H]3[C@@H](C)CCC[C@H]13)C(=O)NC=C2c4ccccc4
OpenEye OEToolkits 2.0.6C/C=C/[C@@H]1[C@H]2CCC[C@@H]([C@H]2C3=C(O1)C(=CNC3=O)c4ccccc4)C

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InChI

InChI 1.03InChI=1S/C22H25NO2/c1-3-8-18-16-12-7-9-14(2)19(16)20-21(25-18)17(13-23-22(20)24)15-10-5-4-6-11-15/h3-6,8,10-11,13-14,16,18-19H,7,9,12H2,1-2H3,(H,23,24)/b8-3+/t14-,16+,18+,19+/m0/s1

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InChIKey

InChI 1.03ZBTREMSWPKVXFU-GQECYKNHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6R,6aS,10S,10aR)-10-methyl-4-phenyl-6-[(1E)-prop-1-en-1-yl]-2,6,6a,7,8,9,10,10a-octahydro-1H-[2]benzopyrano[4,3-c]pyridin-1-one
OpenEye OEToolkits 2.0.6(6~{R},6~{a}~{S},10~{S},10~{a}~{R})-10-methyl-4-phenyl-6-[(~{E})-prop-1-enyl]-2,6,6~{a},7,8,9,10,10~{a}-octahydroisochromeno[4,3-c]pyridin-1-one

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PDB entries

Showing all 1 items

PDB-6ix9:
The structure of LepI C52A in complex with SAM and leporin C

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