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- ChemComp-MCZ: (1S,3R,5Z,7E,14beta,17alpha,20S)-20-(3-hydroxy-3-methylbutoxy)-9,... -

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Basic information

EntryDatabase: PDB chemical components / ID: MCZ
NameName: (1S,3R,5Z,7E,14beta,17alpha,20S)-20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol
Synonyms: Maxacalcitol

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Chemical information

Composition
Formula: C26H42O4 / Number of atoms: 72 / Formula weight: 418.609 / Formal charge: 0
Others

3b0t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MCZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B0T
History
Create componentJun 27, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChemicalBook / CompTox / GtoPharmacology / LipidMaps / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01OC3C(=C)\C(=C/C=C1\CCCC2(C)C(C(OCCC(O)(C)C)C)CCC12)CC(O)C3
CACTVS 3.370C[CH](OCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
OpenEye OEToolkits 1.7.2CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCCC(C)(C)O

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SMILES CANONICAL

CACTVS 3.370C[C@H](OCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C
OpenEye OEToolkits 1.7.2C[C@@H]([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)OCCC(C)(C)O

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InChI

InChI 1.03InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1

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InChIKey

InChI 1.03DTXXSJZBSTYZKE-ZDQKKZTESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,3R,5Z,7E,14beta,17alpha,20S)-20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol
OpenEye OEToolkits 1.7.2(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-7a-methyl-1-[(1S)-1-(3-methyl-3-oxidanyl-butoxy)ethyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

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PDB entries

Showing all 1 items

PDB-3b0t:
Human VDR ligand binding domain in complex with maxacalcitol

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