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- ChemComp-L2Q: [(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: L2Q
NameName: [(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl] ...Name: [(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate

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Chemical information

Composition
Formula: C40H54N2O8 / Number of atoms: 104 / Formula weight: 690.865 / Formal charge: 0
Others

6saf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L2Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SAF
History
Create componentJul 16, 2019
Initial releaseDec 18, 2019
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]3CCC(=O)[CH]4CCCC[CH]34)c5cccc(OCCN6CCOCC6)c5)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CCC(c2cccc(c2)OCCN3CCOCC3)OC(=O)C4CCCCN4C(=O)C5CCC(=O)C6C5CCCC6

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]3CCC(=O)[C@@H]4CCCC[C@@H]34)c5cccc(OCCN6CCOCC6)c5)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCCN3CCOCC3)OC(=O)[C@@H]4CCCCN4C(=O)[C@@H]5CCC(=O)[C@H]6[C@H]5CCCC6

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InChI

InChI 1.03InChI=1S/C40H54N2O8/c1-46-37-18-14-28(26-38(37)47-2)13-17-36(29-8-7-9-30(27-29)49-25-22-41-20-23-48-24-21-41)50-40(45)34-12-5-6-19-42(34)39(44)33-15-16-35(43)32-11-4-3-10-31(32)33/h7-9,14,18,26-27,31-34,36H,3-6,10-13,15-17,19-25H2,1-2H3/t31-,32-,33-,34+,36-/m1/s1

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InChIKey

InChI 1.03UGIVXHVIZXJHDG-YGYPXORBSA-N

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PDB entries

Showing all 1 items

PDB-6saf:
The Fk1 domain of FKBP51 in complex with (S)-(R)-3-(3,4-dimethoxyphenyl)-1-(3-(2-morpholinoethoxy)phenyl)propyl 1-((1R,4aR,8aR)-4-oxodecahydronaphthalene-1-carbonyl)piperidine-2-carboxylate

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