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- ChemComp-L35: 2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO)PHENOXY]-2-METHY... -

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Basic information

EntryDatabase: PDB chemical components / ID: L35
NameName: 2-[4-({[(3,5-dichlorophenyl)amino]carbonyl}amino)phenoxy]-2-methylpropanoic acid

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Chemical information

Composition
Formula: C17H16Cl2N2O4 / Number of atoms: 41 / Formula weight: 383.226 / Formal charge: 0
Others

2d5x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L35 / Model coordinates PDB-ID: 2D5X
History
Create componentNov 16, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / CompTox / 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 10.04Clc2cc(NC(=O)Nc1ccc(OC(C(=O)O)(C)C)cc1)cc(Cl)c2
CACTVS 3.341CC(C)(Oc1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C(=O)O)Oc1ccc(cc1)NC(=O)Nc2cc(cc(c2)Cl)Cl

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SMILES CANONICAL

CACTVS 3.341CC(C)(Oc1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)(C(=O)O)Oc1ccc(cc1)NC(=O)Nc2cc(cc(c2)Cl)Cl

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InChI

InChI 1.03InChI=1S/C17H16Cl2N2O4/c1-17(2,15(22)23)25-14-5-3-12(4-6-14)20-16(24)21-13-8-10(18)7-11(19)9-13/h3-9H,1-2H3,(H,22,23)(H2,20,21,24)

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InChIKey

InChI 1.03OYJPTSMWFKGZJM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(4-{[(3,5-dichlorophenyl)carbamoyl]amino}phenoxy)-2-methylpropanoic acid
OpenEye OEToolkits 1.5.02-[4-[(3,5-dichlorophenyl)carbamoylamino]phenoxy]-2-methyl-propanoic acid

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PDB entries

Showing all 3 items

PDB-2d5x:
Crystal structure of carbonmonoxy horse hemoglobin complexed with L35

PDB-2d5z:
Crystal structure of T-state human hemoglobin complexed with three L35 molecules

PDB-2d60:
Crystal structure of deoxy human hemoglobin complexed with two L35 molecules

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