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G53 : Summary
Code ![](/pdbe/static/images/help.png)
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G53
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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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methyl 2-{4-[{(2R,3S)-3-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}-1,3-oxazole-4-carboxylate
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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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C32 H39 N3 O10 S
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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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657.731 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1(ccc(cc1)S(=O)(N(CC(O)C(NC(OC2COC3OCCC23)=O)Cc4ccccc4)CC(C)C)=O)c5occ(n5)C(=O)OC |
SMILES
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CACTVS |
3.385 |
COC(=O)c1coc(n1)c2ccc(cc2)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)c5nc(co5)C(=O)OC |
Canonical SMILES
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CACTVS |
3.385 |
COC(=O)c1coc(n1)c2ccc(cc2)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)c5nc(co5)C(=O)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C32H39N3O10S/c1-20(2)16-35(46(39,40)23-11-9-22(10-12-23)29-33-26(18-43-29)30(37)41-3)17-27(36)25(15-21-7-5-4-6-8-21)34-32(38)45-28-19-44-31-24(28)13-14-42-31/h4-12,18,20,24-25,27-28,31,36H,13-17,19H2,1-3H3,(H,34,38)/t24-,25-,27+,28-,31+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JQOKXPZOASVDIX-FHDJBOIYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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85 (46 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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2017-09-28
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Last modified at ![](/pdbe/static/images/help.png)
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2017-11-17
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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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