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- ChemComp-NNM: (3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-... -

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Basic information

EntryDatabase: PDB chemical components / ID: NNM
NameName: (3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-en-1-yl dihydrogen phosphate

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Chemical information

Composition
Formula: C40H69O4P / Number of atoms: 114 / Formula weight: 644.947 / Formal charge: 0
Others

6p2r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NNM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P2R
History
Create componentMay 22, 2019
Initial releaseJul 10, 2019
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 12.01C(CCCC(=C)/CCC\C(=C)CCC/C(CCC\C(=C)CCC/C(CCC\C(=C)CCC\C(=C)C)=C)=C)(CCOP(O)(O)=O)C
CACTVS 3.385C[CH](CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(C)=C)CCO[P](O)(O)=O
OpenEye OEToolkits 2.0.7CC(CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)C)CCOP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(C)=C)CCO[P](O)(O)=O
OpenEye OEToolkits 2.0.7C[C@H](CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)CCCC(=C)C)CCOP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C40H69O4P/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-44-45(41,42)43/h40H,1,3-8,10-32H2,2,9H3,(H2,41,42,43)/t40-/m1/s1

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InChIKey

InChI 1.03CTKMEBTWSXRRSJ-RRHRGVEJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-3,31-dimethyl-7,11,15,19,23,27-hexamethylidenedotriacont-31-en-1-yl dihydrogen phosphate
OpenEye OEToolkits 2.0.7[(3~{R})-3,31-dimethyl-7,11,15,19,23,27-hexamethylidene-dotriacont-31-enyl] dihydrogen phosphate

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PDB entries

Showing all 3 items

PDB-6p25:
Structure of S. cerevisiae protein O-mannosyltransferase Pmt1-Pmt2 complex bound to the sugar donor and a peptide acceptor

PDB-6p2r:
Structure of S. cerevisiae protein O-mannosyltransferase Pmt1-Pmt2 complex bound to the sugar donor

PDB-9e6i:
Cryo-EM structure of Saccharomyces cerevisiae Pmt4-Ccw5 complex

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