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- ChemComp-VIT: VITAMIN E -

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Basic information

EntryDatabase: PDB chemical components / ID: VIT
NameName: vitamin E
Synonyms: 2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-6-CHROMANOL

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Chemical information

Composition
Formula: C29H50O2 / Number of atoms: 81 / Formula weight: 430.706 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: VIT
History
Create componentAug 2, 2000
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04Oc2c(c(c1OC(CCc1c2C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C
CACTVS 3.341CC(C)CCC[CH](C)CCC[CH](C)CCC[C]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
OpenEye OEToolkits 1.5.0Cc1c(c2c(c(c1O)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C

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SMILES CANONICAL

CACTVS 3.341CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
OpenEye OEToolkits 1.5.0Cc1c(c2c(c(c1O)C)CC[C@](O2)(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C

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InChI

InChI 1.03InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m0/s1

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InChIKey

InChI 1.03GVJHHUAWPYXKBD-SYZUXVNWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol
OpenEye OEToolkits 1.5.0(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]chroman-6-ol

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PDB entries

Showing all 3 items

PDB-1kpm:
First Structural Evidence of a Specific Inhibition of Phospholipase A2 by Vitamin E and its Implications in Inflammation: Crystal Structure of the Complex Formed between Phospholipase A2 and Vitamin E at 1.8 A Resolution.

PDB-3cxi:
Structure of BthTX-I complexed with alpha-tocopherol

PDB-3cyl:
Crystal structure of Piratoxin I (a myotoxic Lys49-PLA2) complexed with alpha-tocopherol

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