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- ChemComp-H0D: N-(4-chlorophenyl)-N'-[(2R)-1-hydroxybutan-2-yl]urea -

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Basic information

EntryDatabase: PDB chemical components / ID: H0D
NameName: N-(4-chlorophenyl)-N'-[(2R)-1-hydroxybutan-2-yl]urea

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Chemical information

Composition
Formula: C11H15ClN2O2 / Number of atoms: 31 / Formula weight: 242.702 / Formal charge: 0
Others

5qgs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H0D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QGS
History
Create componentJun 8, 2018
Initial releaseMar 27, 2019
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 12.01N(C(CO)CC)C(=O)Nc1ccc(cc1)Cl
CACTVS 3.385CC[CH](CO)NC(=O)Nc1ccc(Cl)cc1
OpenEye OEToolkits 2.0.6CCC(CO)NC(=O)Nc1ccc(cc1)Cl

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SMILES CANONICAL

CACTVS 3.385CC[C@H](CO)NC(=O)Nc1ccc(Cl)cc1
OpenEye OEToolkits 2.0.6CC[C@H](CO)NC(=O)Nc1ccc(cc1)Cl

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InChI

InChI 1.03InChI=1S/C11H15ClN2O2/c1-2-9(7-15)13-11(16)14-10-5-3-8(12)4-6-10/h3-6,9,15H,2,7H2,1H3,(H2,13,14,16)/t9-/m1/s1

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InChIKey

InChI 1.03WLAQZHZJODLWGO-SECBINFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-chlorophenyl)-N'-[(2R)-1-hydroxybutan-2-yl]urea
OpenEye OEToolkits 2.0.61-(4-chlorophenyl)-3-[(2~{R})-1-oxidanylbutan-2-yl]urea

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PDB entries

Showing all 3 items

PDB-5qgs:
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PDB-5rx4:
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PDB-5rys:
EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z1593306637

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