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- ChemComp-U8C: 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-thiophen-2-yl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: U8C
NameName: 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-cyclohexyl-2-thiophen-2-yl-ethanoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid

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Chemical information

Composition
Formula: C37H45NO8S / Number of atoms: 92 / Formula weight: 663.82 / Formal charge: 0
Others

8cch

Type: non-polymer / PDB classification: HETAIN / Three letter code: U8C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CCH
History
Create componentJan 30, 2023
Initial releaseApr 26, 2023
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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)c4sccc4)c5cccc(OCC(O)=O)c5)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C(c4cccs4)C5CCCCC5

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C3CCCCC3)c4sccc4)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](c4cccs4)C5CCCCC5

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InChI

InChI 1.06InChI=1S/C37H45NO8S/c1-43-31-19-17-25(22-32(31)44-2)16-18-30(27-12-8-13-28(23-27)45-24-34(39)40)46-37(42)29-14-6-7-20-38(29)36(41)35(33-15-9-21-47-33)26-10-4-3-5-11-26/h8-9,12-13,15,17,19,21-23,26,29-30,35H,3-7,10-11,14,16,18,20,24H2,1-2H3,(H,39,40)/t29-,30+,35+/m0/s1

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InChIKey

InChI 1.06YHWSKQSORLKYDT-CMKKOEAFSA-N

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PDB entries

Showing all 1 items

PDB-8cch:
The Fk1 domain of FKBP51 in complex with 2-(3-((1R)-1-(((2S)-1-(2-cyclohexyl-2-(thiophen-2-yl)acetyl)piperidine-2-carbonyl)oxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid

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