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- ChemComp-5B8: (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5B8
NameName: (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate

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Chemical information

Composition
Formula: C39H56N2O8 / Number of atoms: 105 / Formula weight: 680.871 / Formal charge: 0
Others

5dit

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5B8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DIT
History
Create componentSep 1, 2015
Initial releaseOct 14, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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 12.01C1CCCCC1C(C(N2C(CCCC2)C(=O)OC(CCc3cc(c(cc3)OC)OC)c4cc(ccc4)OCCN5CCOCC5)=O)C(C)O
CACTVS 3.385COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH]([CH](C)O)C3CCCCC3)c4cccc(OCCN5CCOCC5)c4)cc1OC
OpenEye OEToolkits 1.9.2CC(C(C1CCCCC1)C(=O)N2CCCCC2C(=O)OC(CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCCN5CCOCC5)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H]([C@@H](C)O)C3CCCCC3)c4cccc(OCCN5CCOCC5)c4)cc1OC
OpenEye OEToolkits 1.9.2C[C@H]([C@H](C1CCCCC1)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCCN5CCOCC5)O

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InChI

InChI 1.03InChI=1S/C39H56N2O8/c1-28(42)37(30-10-5-4-6-11-30)38(43)41-19-8-7-14-33(41)39(44)49-34(17-15-29-16-18-35(45-2)36(26-29)46-3)31-12-9-13-32(27-31)48-25-22-40-20-23-47-24-21-40/h9,12-13,16,18,26-28,30,33-34,37,42H,4-8,10-11,14-15,17,19-25H2,1-3H3/t28-,33+,34-,37-/m1/s1

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InChIKey

InChI 1.03RUPZPRKPEAFHDB-JEPHQYQUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate
OpenEye OEToolkits 1.9.2[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S,3R)-2-cyclohexyl-3-oxidanyl-butanoyl]piperidine-2-carboxylate

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PDB entries

Showing all 1 items

PDB-5dit:
The Fk1 domain of FKBP51 in complex with the new synthetic ligand (1R)-3-(3,4-dimethoxyphenyl)-1-f3-[2-(morpholin-4-yl)ethoxy]phenylgpropyl(2S)-1-[(2S,3R)-2-cyclohexyl-3-hydroxybutanoyl]piperidine-2-carboxylate

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