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- ChemComp-C01: (2S)-(4-ISOPROPYLPHENYL)[(2-METHYL-3-OXO-5,7-DIPROPYL-2,3-DIHYDRO... -

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Basic information

EntryDatabase: PDB chemical components / ID: C01
NameName: (2S)-(4-isopropylphenyl)[(2-methyl-3-oxo-5,7-dipropyl-2,3-dihydro-1,2-benzisoxazol-6-yl)oxy]acetate
Synonyms: ALPHA-ARYLOXYPHENYLACETIC ACID AGONIST

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Chemical information

Composition
Formula: C25H30NO5 / Number of atoms: 61 / Formula weight: 424.509 / Formal charge: -1
Others

1zeo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C01 / Model coordinates PDB-ID: 1ZEO
History
Create componentApr 26, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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 10.04[O-]C(=O)C(Oc2c(cc1c(ON(C1=O)C)c2CCC)CCC)c3ccc(cc3)C(C)C
CACTVS 3.341CCCc1cc2C(=O)N(C)Oc2c(CCC)c1O[CH](C([O-])=O)c3ccc(cc3)C(C)C
OpenEye OEToolkits 1.5.0CCCc1cc2c(c(c1OC(c3ccc(cc3)C(C)C)C(=O)[O-])CCC)ON(C2=O)C

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SMILES CANONICAL

CACTVS 3.341CCCc1cc2C(=O)N(C)Oc2c(CCC)c1O[C@H](C([O-])=O)c3ccc(cc3)C(C)C
OpenEye OEToolkits 1.5.0CCCc1cc2c(c(c1O[C@@H](c3ccc(cc3)C(C)C)C(=O)[O-])CCC)ON(C2=O)C

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InChI

InChI 1.03InChI=1S/C25H31NO5/c1-6-8-18-14-20-23(31-26(5)24(20)27)19(9-7-2)21(18)30-22(25(28)29)17-12-10-16(11-13-17)15(3)4/h10-15,22H,6-9H2,1-5H3,(H,28,29)/p-1/t22-/m0/s1

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InChIKey

InChI 1.03RYNHNIDEKCRWHJ-QFIPXVFZSA-M

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-[4-(1-methylethyl)phenyl][(2-methyl-3-oxo-5,7-dipropyl-2,3-dihydro-1,2-benzisoxazol-6-yl)oxy]ethanoate
OpenEye OEToolkits 1.5.0(2S)-2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)ethanoate

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PDB entries

Showing all 1 items

PDB-1zeo:
Crystal Structure of Human PPAR-gamma Ligand Binding Domain Complexed with an Alpha-Aryloxyphenylacetic Acid Agonist

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