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- ChemComp-C4Z: (2~{R})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydrox... -

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Basic information

EntryDatabase: PDB chemical components / ID: C4Z
NameName: (2~{R})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R})-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5- ...Name: (2~{R})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R})-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid

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Chemical information

Composition
Formula: C27H46O13 / Number of atoms: 86 / Formula weight: 578.646 / Formal charge: 0
Others

6eyi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C4Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EYI
History
Create componentNov 13, 2017
Initial releaseNov 21, 2018
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / 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

CACTVS 3.385C[CH]1O[CH](O[CH]2CCCC[CH]2O[CH]3O[CH](CO)[CH](O)[CH](O[CH](CC4CCCCC4)C(O)=O)[CH]3O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6CC1C(C(C(C(O1)OC2CCCCC2OC3C(C(C(C(O3)CO)O)OC(CC4CCCCC4)C(=O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H](CC4CCCCC4)C(O)=O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2CCCC[C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H](CC4CCCCC4)C(=O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C27H46O13/c1-13-19(29)21(31)22(32)26(36-13)38-15-9-5-6-10-16(15)39-27-23(33)24(20(30)18(12-28)40-27)37-17(25(34)35)11-14-7-3-2-4-8-14/h13-24,26-33H,2-12H2,1H3,(H,34,35)/t13-,15+,16+,17+,18+,19+,20-,21+,22-,23+,24-,26-,27+/m0/s1

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InChIKey

InChI 1.03GNTJIZLFEURZBX-AUCBMRIBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R})-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid

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PDB entries

Showing all 1 items

PDB-6eyi:
E-selectin lectin, EGF-like and two SCR domains complexed with glycomimetic ligand BW69669

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