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- ChemComp-VHW: methyl (1S,3E)-3-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,4S,5R)-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: VHW
NameName: methyl (1S,3E)-3-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propylidene}-1-ethyl- ...Name: methyl (1S,3E)-3-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propylidene}-1-ethyl-2-oxocyclopentanecarboxylate (non-preferred name)

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Chemical information

Composition
Formula: C34H50O7 / Number of atoms: 91 / Formula weight: 570.757 / Formal charge: 0
Others

3vhw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VHW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VHW
History
Create componentSep 20, 2011
Initial releaseMar 6, 2013
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

ACDLabs 12.01O=C(OC)C4(C(=O)\C(=C\C(C)C2CCC3C(=C\C=C1/C(=C)C(O)C(OCCCO)C(O)C1)\CCCC23C)CC4)CC
CACTVS 3.370CC[C]1(CCC(=C[CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)[CH](OCCCO)[CH](O)C4=C)C1=O)C(=O)OC
OpenEye OEToolkits 1.7.2CCC1(CCC(=CC(C)C2CCC3C2(CCCC3=CC=C4CC(C(C(C4=C)O)OCCCO)O)C)C1=O)C(=O)OC

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SMILES CANONICAL

CACTVS 3.370CC[C@@]1(CC\C(=C/[C@@H](C)[C@H]2CC[C@H]3C(/CCC[C@]23C)=C/C=C4/C[C@@H](O)[C@H](OCCCO)[C@H](O)C4=C)C1=O)C(=O)OC
OpenEye OEToolkits 1.7.2CCC1(CC/C(=C\[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H]([C@@H]([C@@H](C4=C)O)OCCCO)O)C)/C1=O)C(=O)OC

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InChI

InChI 1.03InChI=1S/C34H50O7/c1-6-34(32(39)40-5)16-14-25(31(34)38)19-21(2)26-12-13-27-23(9-7-15-33(26,27)4)10-11-24-20-28(36)30(29(37)22(24)3)41-18-8-17-35/h10-11,19,21,26-30,35-37H,3,6-9,12-18,20H2,1-2,4-5H3/b23-10+,24-11-,25-19+/t21-,26-,27+,28-,29-,30+,33-,34+/m1/s1

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InChIKey

InChI 1.03RRTPTPSZIBNWCN-ZZGOIYGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (1S,3E)-3-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propylidene}-1-ethyl-2-oxocyclopentanecarboxylate (non-preferred name)
OpenEye OEToolkits 1.7.2methyl (3E)-3-[(2R)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3R,4S,5R)-2-methylidene-3,5-bis(oxidanyl)-4-(3-oxidanylpropoxy)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-1-ethyl-2-oxidanylidene-cyclopentane-1-carboxylate

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PDB entries

Showing all 1 items

PDB-3vhw:
Crystal structure of the human vitamin D receptor ligand binding domain complexed with 4-MP

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