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- ChemComp-E3R: 7-[(6aR,9R,10aR)-1-Hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,... -

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Basic information

EntryDatabase: PDB chemical components / ID: E3R
NameName: 7-[(6aR,9R,10aR)-1-Hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-3-yl]- 7-methyloctanenitrile

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Chemical information

Composition
Formula: C25H37NO3 / Number of atoms: 66 / Formula weight: 399.566 / Formal charge: 0
Others

6kpf

Type: non-polymer / PDB classification: HETAIN / Three letter code: E3R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KPF
History
Create componentApr 17, 2022
Modify nameApr 19, 2022
Initial releaseApr 27, 2022
Modify descriptorAug 22, 2022
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

CACTVS 3.385CC(C)(CCCCCC#N)c1cc(O)c2[CH]3C[CH](CO)CC[CH]3C(C)(C)Oc2c1
OpenEye OEToolkits 2.0.7CC1(C2CCC(CC2c3c(cc(cc3O1)C(C)(C)CCCCCC#N)O)CO)C

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SMILES CANONICAL

CACTVS 3.385CC(C)(CCCCCC#N)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1
OpenEye OEToolkits 2.0.7CC1([C@@H]2CC[C@H](C[C@H]2c3c(cc(cc3O1)C(C)(C)CCCCCC#N)O)CO)C

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InChI

InChI 1.06InChI=1S/C25H37NO3/c1-24(2,11-7-5-6-8-12-26)18-14-21(28)23-19-13-17(16-27)9-10-20(19)25(3,4)29-22(23)15-18/h14-15,17,19-20,27-28H,5-11,13,16H2,1-4H3/t17-,19-,20-/m1/s1

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InChIKey

InChI 1.06FTYAKKNPQHUECV-MISYRCLQSA-N

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PDB entries

Showing all 2 items

PDB-6kpc:
Crystal structure of an agonist bound GPCR

PDB-6kpf:
Cryo-EM structure of a class A GPCR with G protein complex

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