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0PQ : Summary
Code
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0PQ
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One-letter code
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X
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Molecule name
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N-{(2R)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}-L-phenylalanine
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Systematic names
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Formula
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C27 H31 N2 O5 P
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Formal charge
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0
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Molecular weight
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494.519 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)C(NC(=O)C(Cc1ccccc1)CP(=O)(O)C(N)Cc2ccccc2)Cc3ccccc3 |
SMILES
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CACTVS |
3.370 |
N[CH](Cc1ccccc1)[P](O)(=O)C[CH](Cc2ccccc2)C(=O)N[CH](Cc3ccccc3)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.0 |
c1ccc(cc1)CC(CP(=O)(C(Cc2ccccc2)N)O)C(=O)NC(Cc3ccccc3)C(=O)O |
Canonical SMILES
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CACTVS |
3.370 |
N[C@@H](Cc1ccccc1)[P](O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
c1ccc(cc1)C[C@H](C[P@@](=O)([C@H](Cc2ccccc2)N)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O |
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IUPAC InChI | InChI=1S/C27H31N2O5P/c28-25(18-22-14-8-3-9-15-22)35(33,34)19-23(16-20-10-4-1-5-11-20)26(30)29-24(27(31)32)17-21-12-6-2-7-13-21/h1-15,23-25H,16-19,28H2,(H,29,30)(H,31,32)(H,33,34)/t23-,24+,25-/m1/s1 |
IUPAC InChI key | XNPYGVCNHOXQRJ-DSNGMDLFSA-N |
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wwPDB Information |
Atom count
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66 (35 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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peptide-like
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2008-11-12
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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