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- ChemComp-M7S: (2S)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3... -

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Basic information

EntryDatabase: PDB chemical components / ID: M7S
NameName: (2S)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid

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Chemical information

Composition
Formula: C37H43NO4 / Number of atoms: 85 / Formula weight: 565.742 / Formal charge: 0
Others

3an3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M7S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3AN3
History
Create componentSep 7, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem_TPharma / 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(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c3ccc(cc3)C46CC5CC(CC(C4)C5)C6
CACTVS 3.370CCCOc1ccc(C[CH](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)[C]45C[CH]6[CH2]C([CH2][CH](C6)C4)C5
OpenEye OEToolkits 1.7.0CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)CC(Cc6ccccc6)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CCCOc1ccc(C[C@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)[C]45C[CH]6[CH2]C([CH2][CH](C6)C4)C5
OpenEye OEToolkits 1.7.0CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)C[C@H](Cc6ccccc6)C(=O)O

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InChI

InChI 1.03InChI=1S/C37H43NO4/c1-2-14-42-34-13-8-26(19-31(36(40)41)18-25-6-4-3-5-7-25)20-32(34)24-38-35(39)30-9-11-33(12-10-30)37-21-27-15-28(22-37)17-29(16-27)23-37/h3-13,20,27-29,31H,2,14-19,21-24H2,1H3,(H,38,39)(H,40,41)/t27-,28+,29-,31-,37-/m0/s1

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InChIKey

InChI 1.03XYMQLACGAYNBRX-JIKNKQOGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-benzyl-3-{4-propoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]phenyl}propanoic acid
OpenEye OEToolkits 1.7.0(2S)-2-[[3-[[[4-(1-adamantyl)phenyl]carbonylamino]methyl]-4-propoxy-phenyl]methyl]-3-phenyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-3an3:
Human PPAR gamma ligand binding domain in complex with a gamma selective agonist MO3S

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