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- ChemComp-J8Z: (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-(3-methylphenyl)pr... -

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Basic information

EntryDatabase: PDB chemical components / ID: J8Z
NameName: (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-(3-methylphenyl)propyl phosphate

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Chemical information

Composition
Formula: C19H18NO5PS / Number of atoms: 45 / Formula weight: 403.389 / Formal charge: -2
Others

3ikg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J8Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IKG
History
Create componentAug 7, 2009
Modify aromatic flagJun 4, 2011
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 11.02[O-]P([O-])(=O)OCC(NC(=O)c2sc1ccccc1c2)Cc3cccc(c3)C
CACTVS 3.352Cc1cccc(C[CH](CO[P]([O-])([O-])=O)NC(=O)c2sc3ccccc3c2)c1
OpenEye OEToolkits 1.7.0Cc1cccc(c1)CC(COP(=O)([O-])[O-])NC(=O)c2cc3ccccc3s2

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SMILES CANONICAL

CACTVS 3.352Cc1cccc(C[C@H](CO[P]([O-])([O-])=O)NC(=O)c2sc3ccccc3c2)c1
OpenEye OEToolkits 1.7.0Cc1cccc(c1)C[C@H](COP(=O)([O-])[O-])NC(=O)c2cc3ccccc3s2

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InChI

InChI 1.03InChI=1S/C19H20NO5PS/c1-13-5-4-6-14(9-13)10-16(12-25-26(22,23)24)20-19(21)18-11-15-7-2-3-8-17(15)27-18/h2-9,11,16H,10,12H2,1H3,(H,20,21)(H2,22,23,24)/p-2/t16-/m1/s1

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InChIKey

InChI 1.03VJUQXEZAYUVHJF-MRXNPFEDSA-L

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SYSTEMATIC NAME

ACDLabs 11.02(2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-(3-methylphenyl)propyl phosphate
OpenEye OEToolkits 1.6.1[(2R)-2-(1-benzothiophen-2-ylcarbonylamino)-3-(3-methylphenyl)propyl] phosphate

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PDB entries

Showing all 1 items

PDB-3ikg:
Structure-Based Design of Novel PIN1 Inhibitors (I)

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