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- ChemComp-37L: (3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trime... -

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Basic information

EntryDatabase: PDB chemical components / ID: 37L
NameName: (3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid

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Chemical information

Composition
Formula: C39H47NO11 / Number of atoms: 98 / Formula weight: 705.791 / Formal charge: 0
Others

4tw6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 37L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TW6
History
Create componentJul 1, 2014
Modify descriptorSep 5, 2014
Initial releaseNov 26, 2014
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=C(N3C(C(=O)OC(c1cccc(OCC(=O)O)c1)CCc2ccc(OC)c(OC)c2)CCCC3)C(c4cc(OC)c(OC)c(OC)c4)C\C=C
CACTVS 3.385COc1ccc(CC[CH](OC(=O)[CH]2CCCCN2C(=O)[CH](CC=C)c3cc(OC)c(OC)c(OC)c3)c4cccc(OCC(O)=O)c4)cc1OC
OpenEye OEToolkits 1.9.2COc1ccc(cc1OC)CCC(c2cccc(c2)OCC(=O)O)OC(=O)C3CCCCN3C(=O)C(CC=C)c4cc(c(c(c4)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC=C)c3cc(OC)c(OC)c(OC)c3)c4cccc(OCC(O)=O)c4)cc1OC
OpenEye OEToolkits 1.9.2COc1ccc(cc1OC)CC[C@H](c2cccc(c2)OCC(=O)O)OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](CC=C)c4cc(c(c(c4)OC)OC)OC

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InChI

InChI 1.03InChI=1S/C39H47NO11/c1-7-11-29(27-22-34(47-4)37(49-6)35(23-27)48-5)38(43)40-19-9-8-14-30(40)39(44)51-31(26-12-10-13-28(21-26)50-24-36(41)42)17-15-25-16-18-32(45-2)33(20-25)46-3/h7,10,12-13,16,18,20-23,29-31H,1,8-9,11,14-15,17,19,24H2,2-6H3,(H,41,42)/t29-,30-,31+/m0/s1

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InChIKey

InChI 1.03GTVAUHXUMYENSK-RWSKJCERSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid
OpenEye OEToolkits 1.9.22-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl]carbonyloxy-propyl]phenoxy]ethanoic acid

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PDB entries

Showing all 1 items

PDB-4tw6:
The Fk1 domain of FKBP51 in complex with iFit1

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