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- ChemComp-570: 2-(2-BENZOYL-PHENYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OXAZOL-4-YL)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 570
NameName: 2-(2-benzoyl-phenylamino)-3-{4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid
Synonyms: GI262570; Farglitazar

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Chemical information

Composition
Formula: C34H30N2O5 / Number of atoms: 71 / Formula weight: 546.612 / Formal charge: 0
Others

1fm9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 570 / Model coordinates PDB-ID: 1FM9
History
Create componentSep 8, 2000
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsSep 25, 2020
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

ACDLabs 10.04O=C(c1ccccc1)c2ccccc2NC(C(=O)O)Cc5ccc(OCCc3nc(oc3C)c4ccccc4)cc5
CACTVS 3.341Cc1oc(nc1CCOc2ccc(C[CH](Nc3ccccc3C(=O)c4ccccc4)C(O)=O)cc2)c5ccccc5
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3ccc(cc3)CC(C(=O)O)Nc4ccccc4C(=O)c5ccccc5

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SMILES CANONICAL

CACTVS 3.341Cc1oc(nc1CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c4ccccc4)C(O)=O)cc2)c5ccccc5
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3ccc(cc3)C[C@@H](C(=O)O)Nc4ccccc4C(=O)c5ccccc5

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InChI

InChI 1.03InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1

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InChIKey

InChI 1.03ZZCHHVUQYRMYLW-HKBQPEDESA-N

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SYSTEMATIC NAME

ACDLabs 10.04O-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-N-[2-(phenylcarbonyl)phenyl]-L-tyrosine
OpenEye OEToolkits 1.5.0(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid

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PDB entries

Showing all 3 items

PDB-1fm9:
THE 2.1 ANGSTROM RESOLUTION CRYSTAL STRUCTURE OF THE HETERODIMER OF THE HUMAN RXRALPHA AND PPARGAMMA LIGAND BINDING DOMAINS RESPECTIVELY BOUND WITH 9-CIS RETINOIC ACID AND GI262570 AND CO-ACTIVATOR PEPTIDES.

PDB-1rdt:
Crystal Structure of a new rexinoid bound to the RXRalpha ligand binding doamin in the RXRalpha/PPARgamma heterodimer

PDB-7ahj:
Crystal structure of PPARgamma V290M mutant ligand binding domain in complex with farglitazar

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