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- ChemComp-8FF: (4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8FF
NameName: (4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl] ...Name: (4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]ethyl]-1-(1~{H}-pyrrol-2-yl)octan-1-one

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Chemical information

Composition
Formula: C33H49NO3 / Number of atoms: 86 / Formula weight: 507.747 / Formal charge: 0
Others

5xuq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8FF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XUQ
History
Create componentJun 27, 2017
Initial releaseJun 27, 2018
External linksUniChem / ChemSpider / 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

CACTVS 3.385CCCC[CH](CCC(=O)c1[nH]ccc1)[CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4
OpenEye OEToolkits 2.0.6CCCCC(CCC(=O)c1ccc[nH]1)C(C)C2CCC3C2(CCCC3=CC=C4CC(C(=C)C(C4)O)O)C

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SMILES CANONICAL

CACTVS 3.385CCCC[C@@H](CCC(=O)c1[nH]ccc1)[C@@H](C)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C\4C[C@@H](O)C(=C)[C@H](O)C\4
OpenEye OEToolkits 2.0.6CCCC[C@@H](CCC(=O)c1ccc[nH]1)[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C4C[C@H](C(=C)[C@@H](C4)O)O)C

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InChI

InChI 1.03InChI=1S/C33H49NO3/c1-5-6-9-25(14-17-30(35)29-11-8-19-34-29)22(2)27-15-16-28-26(10-7-18-33(27,28)4)13-12-24-20-31(36)23(3)32(37)21-24/h8,11-13,19,22,25,27-28,31-32,34,36-37H,3,5-7,9-10,14-18,20-21H2,1-2,4H3/b26-13+/t22-,25+,27-,28+,31-,32-,33-/m1/s1

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InChIKey

InChI 1.03LSFVNCITLLLHBJ-LTRSXRPOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]ethyl]-1-(1~{H}-pyrrol-2-yl)octan-1-one

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PDB entries

Showing all 1 items

PDB-5xuq:
Crystal structure of VDR-LBD complexed with an antagonist, 2-methylidene-19,26,27-trinor-22-(S)-butyl-1-hydroxy-25-oxo-25-(1H-pyrrol-2-yl)- vitamin D3

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