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P7A : Summary
Code ![](/pdbe/static/images/help.png)
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P7A
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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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1-[5-tert-butyl-2-(1,1-dioxidothiomorpholin-4-yl)thiophen-3-yl]-3-naphthalen-1-ylurea
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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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C23 H27 N3 O3 S2
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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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457.609 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 |
O=S4(=O)CCN(c1sc(cc1NC(=O)Nc3c2ccccc2ccc3)C(C)(C)C)CC4 |
SMILES
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CACTVS |
3.370 |
CC(C)(C)c1sc(N2CC[S](=O)(=O)CC2)c(NC(=O)Nc3cccc4ccccc34)c1 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(C)(C)c1cc(c(s1)N2CCS(=O)(=O)CC2)NC(=O)Nc3cccc4c3cccc4 |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)(C)c1sc(N2CC[S](=O)(=O)CC2)c(NC(=O)Nc3cccc4ccccc34)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(C)(C)c1cc(c(s1)N2CCS(=O)(=O)CC2)NC(=O)Nc3cccc4c3cccc4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H27N3O3S2/c1-23(2,3)20-15-19(21(30-20)26-11-13-31(28,29)14-12-26)25-22(27)24-18-10-6-8-16-7-4-5-9-17(16)18/h4-10,15H,11-14H2,1-3H3,(H2,24,25,27) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VRPGNWGNMYKKMF-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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58 (31 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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2010-10-13
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Last modified at ![](/pdbe/static/images/help.png)
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2011-10-07
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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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