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- ChemComp-E3F: (8~{a}~{R},12~{a}~{S},13~{a}~{S})-12-ethylsulfonyl-3-methoxy-5,6,... -

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Basic information

EntryDatabase: PDB chemical components / ID: E3F
NameName: (8~{a}~{R},12~{a}~{S},13~{a}~{S})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine

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Chemical information

Composition
Formula: C19H28N2O3S / Number of atoms: 53 / Formula weight: 364.502 / Formal charge: 0
Others

6kux

Type: non-polymer / PDB classification: HETAIN / Three letter code: E3F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KUX
History
Create componentOct 3, 2019
Initial releaseDec 4, 2019
External linksUniChem / ChemSpider / ChEBI / ChEMBL / Nikkaji / PubChem / 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

CACTVS 3.385CC[S](=O)(=O)N1CCC[CH]2CN3CCc4cc(OC)ccc4[CH]3C[CH]12
OpenEye OEToolkits 2.0.7CCS(=O)(=O)N1CCCC2C1CC3c4ccc(cc4CCN3C2)OC

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SMILES CANONICAL

CACTVS 3.385CC[S](=O)(=O)N1CCC[C@@H]2CN3CCc4cc(OC)ccc4[C@@H]3C[C@H]12
OpenEye OEToolkits 2.0.7CCS(=O)(=O)N1CCC[C@H]2[C@@H]1C[C@H]3c4ccc(cc4CCN3C2)OC

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InChI

InChI 1.03InChI=1S/C19H28N2O3S/c1-3-25(22,23)21-9-4-5-15-13-20-10-8-14-11-16(24-2)6-7-17(14)19(20)12-18(15)21/h6-7,11,15,18-19H,3-5,8-10,12-13H2,1-2H3/t15-,18+,19+/m1/s1

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InChIKey

InChI 1.03UMGBFFAJXFXOIL-MNEFBYGVSA-N

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PDB entries

Showing all 1 items

PDB-6kux:
Crystal structures of the alpha2A adrenergic receptor in complex with an antagonist RSC.

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