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- ChemComp-I1S: [(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl]phosphonic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: I1S
NameName: [(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl]phosphonic acid

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Chemical information

Composition
Formula: C16H18NO5P / Number of atoms: 41 / Formula weight: 335.292 / Formal charge: 0
Others

3ql7
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I1S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QL7
History
Create componentMar 8, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseJan 22, 2014
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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 12.01O=P(O)(O)C(NC(=O)OCc1ccccc1)Cc2ccccc2
CACTVS 3.370O[P](O)(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(NC(=O)OCc2ccccc2)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.370O[P](O)(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@@H](NC(=O)OCc2ccccc2)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C16H18NO5P/c18-16(22-12-14-9-5-2-6-10-14)17-15(23(19,20)21)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,17,18)(H2,19,20,21)/t15-/m0/s1

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InChIKey

InChI 1.03VSULGWZITIYPLP-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl]phosphonic acid
OpenEye OEToolkits 1.7.0[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphonic acid

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PDB entries

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PDB-4mvn:
Crystal structure of the staphylococcal serine protease SplA in complex with a specific phosphonate inhibitor

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