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- ChemComp-B3O: (1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: B3O
NameName: (1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione

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Chemical information

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

6ix8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B3O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6IX8
History
Create componentJan 10, 2019
Initial releaseJul 17, 2019
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 12.01C2(C)C=CC1CCCC(C1C23C(=O)NC=C(C3=O)c4ccccc4)C
CACTVS 3.385C[CH]1CCC[CH]2C=C[CH](C)[C]3([CH]12)C(=O)NC=C(C3=O)c4ccccc4
OpenEye OEToolkits 2.0.6CC1CCCC2C1C3(C(C=C2)C)C(=O)C(=CNC3=O)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CCC[C@H]2C=C[C@@H](C)[C@]3([C@H]12)C(=O)NC=C(C3=O)c4ccccc4
OpenEye OEToolkits 2.0.6C[C@H]1CCC[C@@H]2[C@@H]1[C@]3([C@@H](C=C2)C)C(=O)C(=CNC3=O)c4ccccc4

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InChI

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

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InChIKey

InChI 1.03BELTVPCRHYWOEN-HPLJPIIASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2R,4aS,8S,8aR)-2,8-dimethyl-5'-phenyl-4a,5,6,7,8,8a-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pyridine]-2',4'(1'H)-dione
OpenEye OEToolkits 2.0.6(3~{R},4'~{S},4'~{a}~{R},6'~{R},8'~{a}~{S})-4',6'-dimethyl-5-phenyl-spiro[1~{H}-pyridine-3,5'-2,3,4,4~{a},6,8~{a}-hexahydro-1~{H}-naphthalene]-2,4-dione

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PDB entries

Showing all 1 items

PDB-6ix8:
The structure of LepI C52A in complex with SAM and its substrate analogue

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