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- ChemComp-QY4: N-[(8beta,11alpha,12alpha)-8-{[methyl(phenyl)amino]methyl}-1,6:7,... -

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Basic information

EntryDatabase: PDB chemical components / ID: QY4
NameName: N-[(8beta,11alpha,12alpha)-8-{[methyl(phenyl)amino]methyl}-1,6:7,14-dicycloprosta-1(6),2,4,7(14)-tetraen-11-yl]sulfuric diamide

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Chemical information

Composition
Formula: C28H39N3O2S / Number of atoms: 73 / Formula weight: 481.693 / Formal charge: 0
Others

6vif

Type: non-polymer / PDB classification: HETAIN / Three letter code: QY4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VIF
History
Create componentJan 14, 2020
Initial releaseJun 10, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01C21(CCC(C1CC(CCCCCC)=C2c3ccccc3)NS(N)(=O)=O)CN(C)c4ccccc4
CACTVS 3.385CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](N[S](N)(=O)=O)[CH]3C1)CN(C)c4ccccc4
OpenEye OEToolkits 2.0.7CCCCCCC1=C(C2(CCC(C2C1)NS(=O)(=O)N)CN(C)c3ccccc3)c4ccccc4

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C28H39N3O2S/c1-3-4-5-8-15-23-20-25-26(30-34(29,32)33)18-19-28(25,27(23)22-13-9-6-10-14-22)21-31(2)24-16-11-7-12-17-24/h6-7,9-14,16-17,25-26,30H,3-5,8,15,18-21H2,1-2H3,(H2,29,32,33)/t25-,26-,28-/m0/s1

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InChIKey

InChI 1.03HMKCOKHJISOEPL-NSVAZKTRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(8beta,11alpha,12alpha)-8-{[methyl(phenyl)amino]methyl}-1,6:7,14-dicycloprosta-1(6),2,4,7(14)-tetraen-11-yl]sulfuric diamide
OpenEye OEToolkits 2.0.7(3~{S},3~{a}~{R},6~{a}~{S})-5-hexyl-6~{a}-[[methyl(phenyl)amino]methyl]-6-phenyl-3-(sulfamoylamino)-2,3,3~{a},4-tetrahydro-1~{H}-pentalene

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PDB entries

Showing all 1 items

PDB-6vif:
Human LRH-1 ligand-binding domain bound to agonist cpd 15 and fragment of coregulator TIF-2

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