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GR6 : Summary
Code ![](/pdbe/static/images/help.png)
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GR6
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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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(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-2-hydroxy-3-[(7E)-13-methoxy-1,1-dioxido-3,4,5,6,9,10-hexahydro-2H-11,1,2-benzoxathiazacyclotridecin-2-yl]propyl}carbamate
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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 H42 N2 O9 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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630.749 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 |
10.04 |
O=C(OC1C2CCOC2OC1)NC(Cc3ccccc3)C(O)CN5CCCCC=CCCOc4cc(OC)ccc4S5(=O)=O |
SMILES
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CACTVS |
3.341 |
COc1ccc2c(OCCC=CCCCCN(C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45)[S]2(=O)=O)c1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1ccc2c(c1)OCCC=CCCCCN(S2(=O)=O)CC(C(Cc3ccccc3)NC(=O)OC4COC5C4CCO5)O |
Canonical SMILES
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CACTVS |
3.341 |
COc1ccc2c(OCC\C=C\CCCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45)[S]2(=O)=O)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
COc1ccc2c(c1)OCC\C=C\CCCCN(S2(=O)=O)C[C@H]([C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C32H42N2O9S/c1-39-24-13-14-30-28(20-24)40-17-10-5-3-2-4-9-16-34(44(30,37)38)21-27(35)26(19-23-11-7-6-8-12-23)33-32(36)43-29-22-42-31-25(29)15-18-41-31/h3,5-8,11-14,20,25-27,29,31,35H,2,4,9-10,15-19,21-22H2,1H3,(H,33,36)/b5-3+/t25-,26-,27+,29-,31+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZQJBDIZBNGQJDT-JZAADHNPSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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86 (44 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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2009-07-08
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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