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- ChemComp-23R: (1S,2S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: 23R
NameName: (1S,2S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-2-methyl-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol

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Chemical information

Composition
Formula: C29H46O4 / Number of atoms: 79 / Formula weight: 458.673 / Formal charge: 0
Others

3a40

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 23R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3A40
History
Create componentJun 25, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / ZINC / 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 10.04OC(CC1CC(OC1)(C)C4CCC3\C(=C\C=C2/C(=C)C(O)C(C)C(O)C2)CCCC34C)(C)C
CACTVS 3.341C[CH]1[CH](O)CC(=CC=C2CCC[C]3(C)[CH]2CC[CH]3[C]4(C)C[CH](CO4)CC(C)(C)O)C(=C)[CH]1O
OpenEye OEToolkits 1.5.0CC1C(CC(=CC=C2CCCC3(C2CCC3C4(CC(CO4)CC(C)(C)O)C)C)C(=C)C1O)O

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SMILES CANONICAL

CACTVS 3.341C[C@H]1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@]4(C)C[C@H](CO4)CC(C)(C)O)/C(=C)[C@H]1O
OpenEye OEToolkits 1.5.0C[C@H]1[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@@]4(C[C@H](CO4)CC(C)(C)O)C)C)/C(=C)[C@H]1O)O

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InChI

InChI 1.03InChI=1S/C29H46O4/c1-18-22(14-24(30)19(2)26(18)31)10-9-21-8-7-13-28(5)23(21)11-12-25(28)29(6)16-20(17-33-29)15-27(3,4)32/h9-10,19-20,23-26,30-32H,1,7-8,11-17H2,2-6H3/b21-9+,22-10-/t19-,20+,23-,24+,25-,26+,28-,29-/m0/s1

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InChIKey

InChI 1.03CDTXSCLKUNDXBZ-MWPSFRNWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S,2S,3R,5Z,7E,14beta,17alpha,23R)-23-(2-hydroxy-2-methylpropyl)-2-methyl-20,24-epoxy-9,10-secochola-5,7,10-triene-1,3-diol
OpenEye OEToolkits 1.5.0(1R,2S,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S,4R)-4-(2-hydroxy-2-methyl-propyl)-2-methyl-oxolan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidene-cyclohexane-1,3-diol

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PDB entries

Showing all 1 items

PDB-3a40:
Crystal structure of the human VDR ligand binding domain bound to the synthetic agonist compound 2alpha-methyl-AMCR277B(C23R)

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