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- ChemComp-VD1: 5-{2-[1-(1-METHYL-PROPYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ET... -

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Basic information

EntryDatabase: PDB chemical components / ID: VD1
NameName: 5-{2-[1-(1-methyl-propyl)-7A-methyl-octahydro-inden-4-ylidene]-ethylidene}-2-methylene-cyclohexane-1,3-diol
Synonyms: 1-ALPHA-HYDROXY-2-METHYLENE-19-NOR-(20S)-BISHOMOPREGNACALCIFEROL; 2MBISP

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Chemical information

Composition
Formula: C23H36O2 / Number of atoms: 61 / Formula weight: 344.531 / Formal charge: 0
Others

1rkg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VD1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1RKG
History
Create componentDec 17, 2003
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / CompTox / DrugBank / LipidMaps / Nikkaji / 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 10.04OC3\C(=C)C(O)CC(=C\C=C1/CCCC2(C1CCC2C(C)CC)C)\C3
CACTVS 3.385CC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3
OpenEye OEToolkits 1.7.5CCC(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3
OpenEye OEToolkits 1.7.5CC[C@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C

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InChI

InChI 1.03InChI=1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9+/t15-,19+,20-,21+,22+,23+/m0/s1

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InChIKey

InChI 1.03QSLUXQQUPXBIHH-YHSKWIAJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,3R,7E,17beta)-2-methylidene-17-[(1S)-1-methylpropyl]-9,10-secoestra-5,7-diene-1,3-diol
OpenEye OEToolkits 1.5.0(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol

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PDB entries

Showing all 1 items

PDB-1rkg:
crystal structure of the rat vitamin D receptor ligand binding domain complexed with 2MbisP and a synthetic peptide containing the NR2 box of DRIP 205

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