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- ChemComp-ZR2: 6-O-[(2R,3R)-3-hydroxy-20-{(1R,2S)-2-[(17R,18R)-17-methoxy-18-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZR2
NameName: 6-O-[(2R,3R)-3-hydroxy-20-{(1R,2S)-2-[(17R,18R)-17-methoxy-18-methyldotriacontyl]cyclopropyl}-2-pentadecylicosanoyl]-alpha-L-galactopyranose

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Chemical information

Composition
Formula: C78H152O9 / Number of atoms: 239 / Formula weight: 1234.036 / Formal charge: 0
Others

8gli

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZR2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GLI
History
Create componentMar 22, 2023
Initial releaseSep 20, 2023
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 12.01OC1C(O)C(COC(=O)C(CCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCC)OC(O)C1O
CACTVS 3.385CCCCCCCCCCCCCCC[CH]([CH](O)CCCCCCCCCCCCCCCCC[CH]1C[CH]1CCCCCCCCCCCCCCCC[CH](OC)[CH](C)CCCCCCCCCCCCCC)C(=O)OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCC)OC)O)C(=O)OCC2C(C(C(C(O2)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@@H](OC)[C@H](C)CCCCCCCCCCCCCC)C(=O)OC[C@@H]2O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@H]([C@H](C)CCCCCCCCCCCCCC)OC)O)C(=O)OC[C@H]2[C@H]([C@H]([C@@H]([C@@H](O2)O)O)O)O

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InChI

InChI 1.06InChI=1S/C78H152O9/c1-5-7-9-11-13-15-17-24-32-38-44-50-56-62-70(77(83)86-66-73-74(80)75(81)76(82)78(84)87-73)71(79)63-57-51-45-39-33-27-21-19-20-25-30-36-42-48-54-60-68-65-69(68)61-55-49-43-37-31-26-22-23-28-34-40-46-52-58-64-72(85-4)67(3)59-53-47-41-35-29-18-16-14-12-10-8-6-2/h67-76,78-82,84H,5-66H2,1-4H3/t67-,68-,69+,70-,71-,72-,73+,74-,75-,76+,78-/m1/s1

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InChIKey

InChI 1.06ALFANZHAIQQPQB-RYNSOJLXSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-O-[(2R,3R)-3-hydroxy-20-{(1R,2S)-2-[(17R,18R)-17-methoxy-18-methyldotriacontyl]cyclopropyl}-2-pentadecylicosanoyl]-alpha-L-galactopyranose
OpenEye OEToolkits 2.0.7[(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl (2~{R},3~{R})-20-[(1~{R},2~{S})-2-[(17~{R},18~{R})-17-methoxy-18-methyl-dotriacontyl]cyclopropyl]-3-oxidanyl-2-pentadecyl-icosanoate

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PDB entries

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PDB-8gli:
Crystal Structure of Human CD1b in Complex with Mycobacterial C85-GMM

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