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- ChemComp-J9Z: (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpropyl phosphate -

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Basic information

EntryDatabase: PDB chemical components / ID: J9Z
NameName: (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpropyl phosphate

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Chemical information

Composition
Formula: C18H16NO5PS / Number of atoms: 42 / Formula weight: 389.362 / Formal charge: -2
Others

3ikd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J9Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IKD
History
Create componentAug 7, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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)Cc3ccccc3
CACTVS 3.352[O-][P]([O-])(=O)OC[CH](Cc1ccccc1)NC(=O)c2sc3ccccc3c2
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(COP(=O)([O-])[O-])NC(=O)c2cc3ccccc3s2

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SMILES CANONICAL

CACTVS 3.352[O-][P]([O-])(=O)OC[C@@H](Cc1ccccc1)NC(=O)c2sc3ccccc3c2
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@H](COP(=O)([O-])[O-])NC(=O)c2cc3ccccc3s2

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InChI

InChI 1.03InChI=1S/C18H18NO5PS/c20-18(17-11-14-8-4-5-9-16(14)26-17)19-15(12-24-25(21,22)23)10-13-6-2-1-3-7-13/h1-9,11,15H,10,12H2,(H,19,20)(H2,21,22,23)/p-2/t15-/m1/s1

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InChIKey

InChI 1.03SXNKHSLGMRZBAC-OAHLLOKOSA-L

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SYSTEMATIC NAME

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

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PDB entries

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

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