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R2W : Summary
Code ![](/pdbe/static/images/help.png)
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R2W
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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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4-(3-(3-phenoxypropyl)thioureido)benzenesulfonamide
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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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C16 H19 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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365.47 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 |
3.385 |
N[S](=O)(=O)c1ccc(NC(=S)NCCCOc2ccccc2)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)OCCCNC(=S)Nc2ccc(cc2)S(=O)(=O)N |
Canonical SMILES
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CACTVS |
3.385 |
N[S](=O)(=O)c1ccc(NC(=S)NCCCOc2ccccc2)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)OCCCNC(=S)Nc2ccc(cc2)S(=O)(=O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C16H19N3O3S2/c17-24(20,21)15-9-7-13(8-10-15)19-16(23)18-11-4-12-22-14-5-2-1-3-6-14/h1-3,5-10H,4,11-12H2,(H2,17,20,21)(H2,18,19,23) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UMQUYWSKTBKPEH-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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43 (24 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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2020-08-26
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Last modified at ![](/pdbe/static/images/help.png)
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2021-10-01
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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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