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3ES : Summary
Code ![](/pdbe/static/images/help.png)
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3ES
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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[(2S)-2-({3-[HYDROXYL(2-PHENYL-(1R)-1-{[(BENZYLOXY)[(2S)-2-({3-[HYDROXYL(2-PHENYL-(1R)-1-CARBONYL]-AMINO}ETHYL)PHOSPHINYL]-2-[(3-PHENYLISOXAZOL-5-YL)METHYL]-1-OXO-PROPYL}AMINO)-3-(4-HYDROXY-PHENYL)
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C38 H38 N3 O9 P
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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711.697 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.352 |
OC(=O)[CH](Cc1ccc(O)cc1)NC(=O)[CH](Cc2onc(c2)c3ccccc3)C[P](O)(=O)[CH](Cc4ccccc4)NC(=O)OCc5ccccc5 |
SMILES
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OpenEye OEToolkits |
1.6.1 |
c1ccc(cc1)CC(NC(=O)OCc2ccccc2)P(=O)(CC(Cc3cc(no3)c4ccccc4)C(=O)NC(Cc5ccc(cc5)O)C(=O)O)O |
Canonical SMILES
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CACTVS |
3.352 |
OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc2onc(c2)c3ccccc3)C[P](O)(=O)[C@H](Cc4ccccc4)NC(=O)OCc5ccccc5 |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
c1ccc(cc1)C[C@H](NC(=O)OCc2ccccc2)[P@](=O)(C[C@H](Cc3cc(no3)c4ccccc4)C(=O)N[C@@H](Cc5ccc(cc5)O)C(=O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C38H38N3O9P/c42-31-18-16-27(17-19-31)20-34(37(44)45)39-36(43)30(22-32-23-33(41-50-32)29-14-8-3-9-15-29)25-51(47,48)35(21-26-10-4-1-5-11-26)40-38(46)49-24-28-12-6-2-7-13-28/h1-19,23,30,34-35,42H,20-22,24-25H2,(H,39,43)(H,40,46)(H,44,45)(H,47,48)/t30-,34-,35+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZPFSKFCSVXPMBD-PFESQZPFSA-N |
Has sub-components![](/pdbe/static/images/help.png) |
1JQ
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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89 (51 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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non-polymer
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2010-11-17
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Last modified at ![](/pdbe/static/images/help.png)
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2012-04-02
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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