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- ChemComp-RJW: (1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-... -

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Basic information

EntryDatabase: PDB chemical components / ID: RJW
NameName: (1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol

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Chemical information

Composition
Formula: C28H34O / Number of atoms: 63 / Formula weight: 386.569 / Formal charge: 0
Others

5l11

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RJW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L11
History
Create componentJul 29, 2016
Initial releaseOct 12, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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

ACDLabs 12.01OC1CCC2(C1CC(CCCCCC)=C2c3ccccc3)/C(c4ccccc4)=C
CACTVS 3.385CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](O)[CH]3C1)C(=C)c4ccccc4
OpenEye OEToolkits 2.0.5CCCCCCC1=C(C2(CCC(C2C1)O)C(=C)c3ccccc3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@@H](O)[C@@H]3C1)C(=C)c4ccccc4
OpenEye OEToolkits 2.0.5CCCCCCC1=C([C@@]2(CC[C@H]([C@@H]2C1)O)C(=C)c3ccccc3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m0/s1

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InChIKey

InChI 1.03ZFXMYHPLTQTTFW-REUBFRLUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
OpenEye OEToolkits 2.0.5(1~{R},3~{a}~{R},6~{a}~{R})-5-hexyl-4-phenyl-3~{a}-(1-phenylethenyl)-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-ol

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PDB entries

Showing all 2 items

PDB-5l11:
Human Liver Receptor Homologue-1 (LRH-1) Bound to RJW100 and a Fragment of TIF-2

PDB-5unj:
Structure of Human Liver Receptor Homolog 1 in complex with PGC1a and RJW100

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