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- ChemComp-B7N: (1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxyc... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: B7N
NameName: (1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate
Commentphospholipid*YM

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Chemical information

Composition
Formula: C45H85O13P / Number of atoms: 144 / Formula weight: 865.122 / Formal charge: 0
Others

3b7n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B7N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3B7N
History
Create componentNov 16, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / HMDB / LipidMaps / Metabolights / 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 10.04O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COP(=O)(OC1C(O)C(O)C(O)C(O)C1O)O)CCCCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC\C=C/CCCCCCCC

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InChI

InChI 1.03InChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40-45,48-52H,3-17,19,21-36H2,1-2H3,(H,53,54)/b20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1

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InChIKey

InChI 1.03YOBFISPJJWPPTK-BAAZTTAESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate
OpenEye OEToolkits 1.5.0[(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy-phosphoryl]oxy-3-octadecanoyloxy-propan-2-yl] (Z)-octadec-9-enoate

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PDB entries

Showing all 6 items

PDB-3b7n:
Crystal Structure of Yeast Sec14 Homolog Sfh1 in Complex with Phosphatidylinositol

PDB-3b7z:
Crystal Structure of Yeast Sec14 Homolog Sfh1 in Complex with Phosphatidylcholine or Phosphatidylinositol

PDB-4j7q:
Crystal structure of Saccharomyces cerevisiae Sfh3 complexed with phosphatidylinositol

PDB-6sld:
Structure of the Phosphatidylcholine Binding Mutant of Yeast Sec14 Homolog Sfh1 (S175I,T177I) in Complex with Phosphatidylinositol

PDB-7wvt:
Crystal structure of Saccharomyces cerevisiae Sfh2 complexed with phosphatidylinositol

PDB-7wwg:
Crystal structure of Saccharomyces cerevisiae Sfh2 complexed with phosphatidylinositol in an open conformation

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