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- ChemComp-PEM: 2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-METHYLPROPIONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: PEM
NameName: 2-[P-[2-P-chlorobenzamido)ethyl]phenoxy]-2-methylpropionic acid

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Chemical information

Composition
Formula: C19H20ClNO4 / Number of atoms: 45 / Formula weight: 361.819 / Formal charge: 0
Others

1iwh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PEM / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1IWH
History
Create componentMay 24, 2002
Modify descriptorJun 4, 2011
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(c1ccc(Cl)cc1)NCCc2ccc(OC(C(=O)O)(C)C)cc2
CACTVS 3.341CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C(=O)O)Oc1ccc(cc1)CCNC(=O)c2ccc(cc2)Cl

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SMILES CANONICAL

CACTVS 3.341CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C(=O)O)Oc1ccc(cc1)CCNC(=O)c2ccc(cc2)Cl

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InChI

InChI 1.03InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)

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InChIKey

InChI 1.03IIBYAHWJQTYFKB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[4-(2-{[(4-chlorophenyl)carbonyl]amino}ethyl)phenoxy]-2-methylpropanoic acid
OpenEye OEToolkits 1.5.02-[4-[2-[(4-chlorophenyl)carbonylamino]ethyl]phenoxy]-2-methyl-propanoic acid

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PDB entries

Showing all 6 items

PDB-1iwh:
Crystal Structure of Horse Carbonmonoxyhemoglobin-Bezafibrate Complex at 1.55A Resolution: A Novel Allosteric Binding Site in R-State Hemoglobin

PDB-5x2s:
Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin after Adding 4 mM bezafibrate pH 6.5.

PDB-5x2t:
Direct Observation of Conformational Population Shifts in Hemoglobin: Crystal Structure of Half-Liganded Hemoglobin after Adding 4 mM bezafibrate pH 7.2.

PDB-7bpz:
X-ray structure of human PPARalpha ligand binding domain-bezafibrate-SRC1 coactivator peptide co-crystals obtained by soaking

PDB-7wgl:
X-ray structure of human PPAR delta ligand binding domain-bezafibrate co-crystals obtained by co-crystallization

PDB-7wgo:
X-ray structure of human PPAR gamma ligand binding domain-bezafibrate co-rystals obtained by co-crystallization

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