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- ChemComp-DLC: (3~{R},5~{S})-5-[(2~{R})-2-[(1~{R},3~{a}~{S},4~{Z},7~{a}~{R})-7~{... -

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Basic information

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

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Chemical information

Composition
Formula: C35H49NO4 / Number of atoms: 89 / Formula weight: 547.768 / Formal charge: 0
Others

5gic

Type: non-polymer / PDB classification: HETAIN / Three letter code: DLC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GIC
History
Create componentFeb 12, 2015
Initial releaseDec 7, 2016
Modify coordinatesMay 10, 2023
Modify formulaMay 10, 2023
Modify linking typeMay 10, 2023
Modify model coordinates codeMay 10, 2023
Modify nameMay 10, 2023
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

CACTVS 3.385C[CH](C[CH]1C[C](C)(O)C(=O)N1CCc2ccccc2)[CH]3CC[CH]4C(CCC[C]34C)=CC=C5C[CH](O)C[CH](O)C5=C
OpenEye OEToolkits 2.0.7CC(CC1CC(C(=O)N1CCc2ccccc2)(C)O)C3CCC4C3(CCCC4=CC=C5CC(CC(C5=C)O)O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](C[C@H]1C[C@@](C)(O)C(=O)N1CCc2ccccc2)[C@H]3CC[C@H]4\C(CCC[C@]34C)=C/C=C/5C[C@@H](O)C[C@H](O)C/5=C
OpenEye OEToolkits 2.0.7C[C@H](C[C@H]1C[C@@](C(=O)N1CCc2ccccc2)(C)O)[C@H]3CC[C@@H]\4[C@@]3(CCC/C4=C/C=C/5\C[C@H](C[C@@H](C5=C)O)O)C

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InChI

InChI 1.06InChI=1S/C35H49NO4/c1-23(19-28-22-35(4,40)33(39)36(28)18-16-25-9-6-5-7-10-25)30-14-15-31-26(11-8-17-34(30,31)3)12-13-27-20-29(37)21-32(38)24(27)2/h5-7,9-10,12-13,23,28-32,37-38,40H,2,8,11,14-22H2,1,3-4H3/b26-12-,27-13+/t23-,28+,29-,30-,31+,32+,34-,35-/m1/s1

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InChIKey

InChI 1.06KMTLDHCLGFVLKS-YMDIQGDRSA-N

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PDB entries

Showing all 1 items

PDB-5gic:
Crystal structure of VDR in complex with DLAM-2P

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