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- ChemComp-2G4: N-[(S)-hydroxy(4-phenylbutoxy)phosphoryl]-L-glutamic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 2G4
NameName: N-[(S)-hydroxy(4-phenylbutoxy)phosphoryl]-L-glutamic acid

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Chemical information

Composition
Formula: C15H22NO7P / Number of atoms: 46 / Formula weight: 359.311 / Formal charge: 0
Others

4p4e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2G4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4P4E
History
Create componentMar 27, 2014
Modify descriptorSep 5, 2014
Initial releaseMay 20, 2015
External linksUniChem / ChemSpider / Brenda / ChEMBL / 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 12.01O=C(O)C(NP(=O)(O)OCCCCc1ccccc1)CCC(=O)O
CACTVS 3.385OC(=O)CC[CH](N[P](O)(=O)OCCCCc1ccccc1)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)CCCCOP(=O)(NC(CCC(=O)O)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CC[C@H](N[P](O)(=O)OCCCCc1ccccc1)C(O)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)CCCCOP(=O)(N[C@@H](CCC(=O)O)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C15H22NO7P/c17-14(18)10-9-13(15(19)20)16-24(21,22)23-11-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,18)(H,19,20)(H2,16,21,22)/t13-/m0/s1

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InChIKey

InChI 1.03QQDXXPMQJXSLMC-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(S)-hydroxy(4-phenylbutoxy)phosphoryl]-L-glutamic acid
OpenEye OEToolkits 1.9.2(2S)-2-[[oxidanyl(4-phenylbutoxy)phosphoryl]amino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-4p4e:
X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a phosphoramidate inhibitor MP1D

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