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- ChemComp-GY1: 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimeth... -

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Basic information

EntryDatabase: PDB chemical components / ID: GY1
NameName: 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid

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Chemical information

Composition
Formula: C42H53NO11 / Number of atoms: 107 / Formula weight: 747.87 / Formal charge: 0
Others

7r0l

Type: non-polymer / PDB classification: HETAIN / Three letter code: GY1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7R0L
History
Create componentFeb 4, 2022
Modify descriptorAug 22, 2022
Initial releaseNov 16, 2022
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

CACTVS 3.385COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(O)=O)c5)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C(c4cc(c(c(c4)OC)OC)OC)C5CCCCC5

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(O)=O)c5)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)O)OC(=O)[C@@H]3CCCCN3C(=O)[C@H](c4cc(c(c(c4)OC)OC)OC)C5CCCCC5

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InChI

InChI 1.06InChI=1S/C42H53NO11/c1-48-34-20-18-27(22-35(34)49-2)17-19-33(29-14-11-15-31(23-29)53-26-38(44)45)54-42(47)32-16-9-10-21-43(32)41(46)39(28-12-7-6-8-13-28)30-24-36(50-3)40(52-5)37(25-30)51-4/h11,14-15,18,20,22-25,28,32-33,39H,6-10,12-13,16-17,19,21,26H2,1-5H3,(H,44,45)/t32-,33+,39-/m0/s1

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InChIKey

InChI 1.06OEQZPFWOEOOISR-AKTKKGGCSA-N

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PDB entries

Showing all 4 items

PDB-7r0l:
Structure of the FK1 domain of the FKBP51 G64S variant in complex with SAFit1

PDB-8cca:
The Fk1 domain of FKBP51 in complex with SAFit1

PDB-8pj8:
FKBP51FK1 F67E/K60Orn (i, i+7) in complex with SAFit1

PDB-8pja:
FKBP51FK1 F67E/K58 (i, i+9) in complex with SAFit1

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