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

Basic information

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

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 component	Apr 30, 2019
Other modification	May 3, 2019
Initial release	Aug 28, 2019

• External links: UniChem / ChemSpider / BindingDB / ChEMBL / PubChem / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: C=C(\C21C(C(NC(C)=O)CC1)CC(CCCCCC)=C2c3ccccc3)c4ccccc4
• CACTVS 3.385: CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](NC(C)=O)[CH]3C1)C(=C)c4ccccc4
• OpenEye OEToolkits 2.0.7: CCCCCCC1=C(C2(CCC(C2C1)NC(=O)C)C(=C)c3ccccc3)c4ccccc4

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=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

InChIKey

• InChI 1.03: JPBGUPBXHQIWOB-XEVVZDEMSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[(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

PDB entries

Showing all 1 items

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