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- ChemComp-N27: N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,... -

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Basic information

EntryDatabase: PDB chemical components / ID: N27
NameName: N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]acetamide

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Chemical information

Composition
Formula: C30H37NO / Number of atoms: 69 / Formula weight: 427.621 / Formal charge: 0
Others

6or1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N27 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OR1
History
Create componentApr 30, 2019
Other modificationMay 3, 2019
Initial releaseAug 28, 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 12.01C=C(\C21C(C(NC(C)=O)CC1)CC(CCCCCC)=C2c3ccccc3)c4ccccc4
CACTVS 3.385CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](NC(C)=O)[CH]3C1)C(=C)c4ccccc4
OpenEye OEToolkits 2.0.7CCCCCCC1=C(C2(CCC(C2C1)NC(=O)C)C(=C)c3ccccc3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](NC(C)=O)[C@@H]3C1)C(=C)c4ccccc4
OpenEye OEToolkits 2.0.7CCCCCCC1=C([C@@]2(CC[C@@H]([C@@H]2C1)NC(=O)C)C(=C)c3ccccc3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C30H37NO/c1-4-5-6-9-18-26-21-27-28(31-23(3)32)19-20-30(27,22(2)24-14-10-7-11-15-24)29(26)25-16-12-8-13-17-25/h7-8,10-17,27-28H,2,4-6,9,18-21H2,1,3H3,(H,31,32)/t27-,28-,30-/m0/s1

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InChIKey

InChI 1.03JPBGUPBXHQIWOB-XEVVZDEMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]acetamide
OpenEye OEToolkits 2.0.7~{N}-[(1~{S},3~{a}~{R},6~{a}~{R})-5-hexyl-4-phenyl-3~{a}-(1-phenylethenyl)-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-6or1:
Human LRH-1 bound to the agonist 2N and a fragment of the Tif2 coregulator

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