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- ChemComp-UC0: 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: UC0
NameName: 2-[3-[(1~{R})-1-[(2~{S})-1-[(2~{S})-2-(5-chloranylthiophen-2-yl)pent-4-enoyl]piperidin-2-yl]carbonyloxy-3-(3,4-dimethoxyphenyl)propyl]phenoxy]ethanoic acid

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Chemical information

Composition
Formula: C34H38ClNO8S / Number of atoms: 83 / Formula weight: 656.185 / Formal charge: 0
Others

8ccf

Type: non-polymer / PDB classification: HETAIN / Three letter code: UC0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CCF
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](CC=C)c3sc(Cl)cc3)c4cccc(OCC(O)=O)c4)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C(CC=C)c4ccc(s4)Cl

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC=C)c3sc(Cl)cc3)c4cccc(OCC(O)=O)c4)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)O)OC(=O)[C@@H]3CCCCN3C(=O)[C@H](CC=C)c4ccc(s4)Cl

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InChI

InChI 1.06InChI=1S/C34H38ClNO8S/c1-4-8-25(30-16-17-31(35)45-30)33(39)36-18-6-5-11-26(36)34(40)44-27(23-9-7-10-24(20-23)43-21-32(37)38)14-12-22-13-15-28(41-2)29(19-22)42-3/h4,7,9-10,13,15-17,19-20,25-27H,1,5-6,8,11-12,14,18,21H2,2-3H3,(H,37,38)/t25-,26+,27-/m1/s1

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InChIKey

InChI 1.06NEIWCSGIZZQIHO-KWXIBIRDSA-N

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PDB entries

Showing all 1 items

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

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