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- ChemComp-2KB: 4-{[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secoch... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2KB
NameName: 4-{[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}butanenitrile

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Chemical information

Composition
Formula: C31H49NO4 / Number of atoms: 85 / Formula weight: 499.725 / Formal charge: 0
Others

4pa2
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2KB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PA2
History
Create componentApr 8, 2014
Modify descriptorSep 5, 2014
Initial releaseApr 8, 2015
External linksUniChem / ChemSpider / PubChem / 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 12.01N#CCCCOC3C(O)C(\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C
CACTVS 3.385C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)[CH](OCCCC#N)[CH](O)C3=C
OpenEye OEToolkits 1.9.2CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCCCC#N)O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)[C@H](OCCCC#N)[C@H](O)C3=C
OpenEye OEToolkits 1.9.2C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@@H]([C@@H](C3=C)O)OCCCC#N)O)C

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InChI

InChI 1.03InChI=1S/C31H49NO4/c1-21(10-8-16-30(3,4)35)25-14-15-26-23(11-9-17-31(25,26)5)12-13-24-20-27(33)29(28(34)22(24)2)36-19-7-6-18-32/h12-13,21,25-29,33-35H,2,6-11,14-17,19-20H2,1,3-5H3/b23-12+,24-13-/t21-,25-,26+,27-,28-,29+,31-/m1/s1

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InChIKey

InChI 1.03KQWXEWOYVIUCOD-IBOBMRDDSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}butanenitrile
OpenEye OEToolkits 1.9.24-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methylidene-2,6-bis(oxidanyl)cyclohexyl]oxybutanenitrile

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PDB entries

Showing all 1 items

PDB-5gt4:
Crystal structure of the human vitamin D receptor ligand binding domain complexed with (1R,2S,3R,5Z,7E,14beta,17alpha)-2-cyanopropoxy-9,10-secocholesta-5,7,10-triene-1,3,25-triol

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