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- ChemComp-S44: (2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: S44
NameName: (2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic acid
Synonyms: (S)-2-{3-[(4-adamantan-1-ylbenzoylamino)methyl]-4-propoxybenzyl} butyric acid

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Chemical information

Composition
Formula: C32H41NO4 / Number of atoms: 78 / Formula weight: 503.672 / Formal charge: 0
Others

2znn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S44 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZNN
History
Create componentMay 9, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Nikkaji / 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 10.04O=C(O)C(CC)Cc1cc(c(OCCC)cc1)CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C4)C5
CACTVS 3.341CCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 1.5.0CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)CC(CC)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 1.5.0CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)C34CC5CC(C3)CC(C5)C4)C[C@H](CC)C(=O)O

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InChI

InChI 1.03InChI=1S/C32H41NO4/c1-3-11-37-29-10-5-21(15-25(4-2)31(35)36)16-27(29)20-33-30(34)26-6-8-28(9-7-26)32-17-22-12-23(18-32)14-24(13-22)19-32/h5-10,16,22-25H,3-4,11-15,17-20H2,1-2H3,(H,33,34)(H,35,36)/t22-,23+,24-,25-,32-/m0/s1

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InChIKey

InChI 1.03GUFHDBFHNDUDJA-ZQPQWVRXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic acid
OpenEye OEToolkits 1.5.0(2S)-2-[[3-[[[4-(1-adamantyl)phenyl]carbonylamino]methyl]-4-propoxy-phenyl]methyl]butanoic acid

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PDB entries

Showing all 3 items

PDB-2znn:
Human PPAR alpha ligand binding domain in complex with a synthetic agonist TIPP703

PDB-2zno:
Human PPAR gamma ligand binding domain in complex with a synthetic agonist TIPP703

PDB-7e5f:
HUMAN PPAR ALPHA LIGAND BINDING DOMAIN IN COMPLEX WITH TIPP703 OBTAINED BY SOAKING

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