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- ChemComp-UYO: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-n... -

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Basic information

EntryDatabase: PDB chemical components / ID: UYO
NameName: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-nitro-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
Synonyms: 25-nitro derivative of 1,25D3

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Chemical information

Composition
Formula: C27H43NO4 / Number of atoms: 75 / Formula weight: 445.635 / Formal charge: 0
Others

8ck5

Type: non-polymer / PDB classification: HETAIN / Three letter code: UYO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CK5
History
Create componentFeb 15, 2023
Modify aromatic flagFeb 20, 2023
Initial releaseApr 26, 2023
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 3.385C[CH](CCCC(C)(C)[N](=O)=O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
OpenEye OEToolkits 2.0.7CC(CCCC(C)(C)N(=O)=O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCCC(C)(C)[N](=O)=O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C\3C[C@@H](O)C[C@H](O)C\3=C
OpenEye OEToolkits 2.0.7C[C@H](CCCC(C)(C)N(=O)=O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C

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InChI

InChI 1.06InChI=1S/C27H43NO4/c1-18(8-6-14-26(3,4)28(31)32)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(29)17-25(30)19(21)2/h10-11,18,22-25,29-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

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InChIKey

InChI 1.06SSROHWHVGDBOBJ-NKMMMXOESA-N

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PDB entries

Showing all 1 items

PDB-8ck5:
VDR LBD complex with 25-nitro derivative of 1,25D3

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