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- ChemComp-N1V: (8beta,11alpha,12alpha)-8-(1-phenylethenyl)-1,6:7,14-dicycloprost... -

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Basic information

EntryDatabase: PDB chemical components / ID: N1V
NameName: (8beta,11alpha,12alpha)-8-(1-phenylethenyl)-1,6:7,14-dicycloprosta-1,3,5,7(14)-tetraen-11-yl sulfamate

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Chemical information

Composition
Formula: C28H35NO3S / Number of atoms: 68 / Formula weight: 465.647 / Formal charge: 0
Others

6oqx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N1V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OQX
History
Create componentApr 30, 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 12.01c1c(cccc1)C=3C2(C(C(OS(N)(=O)=O)CC2)CC=3CCCCCC)\C(=C)c4ccccc4
CACTVS 3.385CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](O[S](N)(=O)=O)[CH]3C1)C(=C)c4ccccc4
OpenEye OEToolkits 2.0.7CCCCCCC1=C(C2(CCC(C2C1)OS(=O)(=O)N)C(=C)c3ccccc3)c4ccccc4

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C28H35NO3S/c1-3-4-5-8-17-24-20-25-26(32-33(29,30)31)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26H,2-5,8,17-20H2,1H3,(H2,29,30,31)/t25-,26-,28-/m0/s1

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InChIKey

InChI 1.03TUITYPXKFZGOFR-NSVAZKTRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8beta,11alpha,12alpha)-8-(1-phenylethenyl)-1,6:7,14-dicycloprosta-1,3,5,7(14)-tetraen-11-yl sulfamate
OpenEye OEToolkits 2.0.7[(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] sulfamate

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PDB entries

Showing all 1 items

PDB-6oqx:
Human Liver Receptor Homolog-1 bound to the agonist 5N and a fragment of the Tif2 coregulator

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