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- ChemComp-PLB: 2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: PLB
NameName: 2-[(2,4-dichlorobenzoyl)amino]-5-(pyrimidin-2-yloxy)benzoic acid
Synonyms: 5-(2-PYRIMIDINYLOXY)-2-BENZOYLAMINOBENZOIC ACID

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Chemical information

Composition
Formula: C18H11Cl2N3O4 / Number of atoms: 38 / Formula weight: 404.204 / Formal charge: 0
Others

1wm0

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: PLB / Model coordinates PDB-ID: 1WM0
History
Create componentAug 24, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04Clc1ccc(c(Cl)c1)C(=O)Nc3c(C(=O)O)cc(Oc2ncccn2)cc3
CACTVS 3.341OC(=O)c1cc(Oc2ncccn2)ccc1NC(=O)c3ccc(Cl)cc3Cl
OpenEye OEToolkits 1.5.0c1cnc(nc1)Oc2ccc(c(c2)C(=O)O)NC(=O)c3ccc(cc3Cl)Cl

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1cc(Oc2ncccn2)ccc1NC(=O)c3ccc(Cl)cc3Cl
OpenEye OEToolkits 1.5.0c1cnc(nc1)Oc2ccc(c(c2)C(=O)O)NC(=O)c3ccc(cc3Cl)Cl

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InChI

InChI 1.03InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)

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InChIKey

InChI 1.03VNDRRWBKNSHALL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{[(2,4-dichlorophenyl)carbonyl]amino}-5-(pyrimidin-2-yloxy)benzoic acid
OpenEye OEToolkits 1.5.02-[(2,4-dichlorophenyl)carbonylamino]-5-pyrimidin-2-yloxy-benzoic acid

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PDB entries

Showing all 5 items

PDB-1wm0:
PPARgamma in complex with a 2-BABA compound

PDB-2q6s:
2.4 angstrom crystal structure of PPAR gamma complexed to BVT.13 without co-activator peptides

PDB-3dzu:
Intact PPAR gamma - RXR alpha Nuclear Receptor Complex on DNA bound with BVT.13, 9-cis Retinoic Acid and NCOA2 Peptide

PDB-8zfn:
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with GW9662 and BVT.13

PDB-8zfq:
Crystal Structure of Human PPARgamma Ligand Binding Domain in Complex with T0070907 and BVT.13

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