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- ChemComp-3AJ: 1-({[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secoc... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3AJ
NameName: 1-({[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}methyl)cyclopropanecarbonitrile

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Chemical information

Composition
Formula: C32H49NO4 / Number of atoms: 86 / Formula weight: 511.736 / Formal charge: 0
Others

3wwr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3AJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WWR
History
Create componentJul 16, 2014
Initial releaseDec 31, 2014
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 12.01N#CC4(COC3C(O)C(\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C)CC4
CACTVS 3.385C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](OCC4(CC4)C#N)[CH](O)C3=C
OpenEye OEToolkits 1.7.6CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCC4(CC4)C#N)O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(\CCC[C@]12C)=C\C=C3\C[C@@H](O)[C@H](OCC4(CC4)C#N)[C@H](O)C3=C
OpenEye OEToolkits 1.7.6C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@@H]([C@@H](C3=C)O)OCC4(CC4)C#N)O)C

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InChI

InChI 1.03InChI=1S/C32H49NO4/c1-21(8-6-14-30(3,4)36)25-12-13-26-23(9-7-15-31(25,26)5)10-11-24-18-27(34)29(28(35)22(24)2)37-20-32(19-33)16-17-32/h10-11,21,25-29,34-36H,2,6-9,12-18,20H2,1,3-5H3/b23-10+,24-11-/t21-,25-,26+,27-,28-,29+,31-/m1/s1

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InChIKey

InChI 1.03XRVHRGHHDVJYGR-IPBGMLIISA-N

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SYSTEMATIC NAME

ACDLabs 12.011-({[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}methyl)cyclopropanecarbonitrile
OpenEye OEToolkits 1.7.61-[[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methylidene-2,6-bis(oxidanyl)cyclohexyl]oxymethyl]cyclopropane-1-carbonitrile

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PDB entries

Showing all 1 items

PDB-3wwr:
Crystal structure of the human vitamin D receptor ligand binding domain complexed with 1-((((1S,2R,6R,Z)-2,6-dihydroxy-4-((E)-2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-3-methylenecyclohexyl)oxy)methyl)cyclopropanecarbonitrile

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