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- ChemComp-UCT: 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)p... -

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Basic information

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

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Chemical information

Composition
Formula: C32H36ClNO8S / Number of atoms: 79 / Formula weight: 630.148 / Formal charge: 0
Others

8ccc

Type: non-polymer / PDB classification: HETAIN / Three letter code: UCT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CCC
History
Create componentFeb 1, 2023
Initial releaseApr 26, 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

CACTVS 3.385COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](C)c3sc(Cl)cc3)c4cccc(OCC(O)=O)c4)cc1OC
OpenEye OEToolkits 2.0.7CC(c1ccc(s1)Cl)C(=O)N2CCCCC2C(=O)OC(CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C)c3sc(Cl)cc3)c4cccc(OCC(O)=O)c4)cc1OC
OpenEye OEToolkits 2.0.7C[C@H](c1ccc(s1)Cl)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc3ccc(c(c3)OC)OC)c4cccc(c4)OCC(=O)O

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InChI

InChI 1.06InChI=1S/C32H36ClNO8S/c1-20(28-14-15-29(33)43-28)31(37)34-16-5-4-9-24(34)32(38)42-25(22-7-6-8-23(18-22)41-19-30(35)36)12-10-21-11-13-26(39-2)27(17-21)40-3/h6-8,11,13-15,17-18,20,24-25H,4-5,9-10,12,16,19H2,1-3H3,(H,35,36)/t20-,24+,25-/m1/s1

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InChIKey

InChI 1.06OIYSSIJKGXDGIE-DCEDVJGZSA-N

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PDB entries

Showing all 1 items

PDB-8ccc:
The Fk1 domain of FKBP51 in complex with 2-(3-((R)-1-(((S)-1-((S)-2-(5-chlorothiophen-2-yl)propanoyl)piperidine-2-carbonyl)oxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetic acid

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