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JWP : Summary
Code ![](/pdbe/static/images/help.png)
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JWP
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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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N-[(2S)-1-(hydroxyamino)-3-methyl-3-{[(oxetan-3-yl)methyl]sulfonyl}-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide
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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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C22 H26 N2 O7 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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462.516 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 |
C(S(C(C)(C(C(=O)NO)NC(c1ccc(C#CC#CCCO)cc1)=O)C)(=O)=O)C2COC2 |
SMILES
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CACTVS |
3.385 |
CC(C)([CH](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](=O)(=O)CC2COC2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)CC2COC2 |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)([C@@H](NC(=O)c1ccc(cc1)C#CC#CCCO)C(=O)NO)[S](=O)(=O)CC2COC2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CCCO)S(=O)(=O)CC2COC2 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H26N2O7S/c1-22(2,32(29,30)15-17-13-31-14-17)19(21(27)24-28)23-20(26)18-10-8-16(9-11-18)7-5-3-4-6-12-25/h8-11,17,19,25,28H,6,12-15H2,1-2H3,(H,23,26)(H,24,27)/t19-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HUQFNHQVVJRSBA-IBGZPJMESA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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58 (32 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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2018-10-05
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Last modified at ![](/pdbe/static/images/help.png)
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2019-07-12
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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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