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J92 : Summary
Code ![](/pdbe/static/images/help.png)
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J92
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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 4-[(4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-phenyl)carbonylamino]butanoate
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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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C18 H25 Cl N2 O5 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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448.985 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 |
COC(=O)CCCNC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S](N)(=O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
COC(=O)CCCNC(=O)c1cc(c(cc1SC2CCCCC2)Cl)S(=O)(=O)N |
Canonical SMILES
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CACTVS |
3.385 |
COC(=O)CCCNC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S](N)(=O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
COC(=O)CCCNC(=O)c1cc(c(cc1SC2CCCCC2)Cl)S(=O)(=O)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H25ClN2O5S2/c1-26-17(22)8-5-9-21-18(23)13-10-16(28(20,24)25)14(19)11-15(13)27-12-6-3-2-4-7-12/h10-12H,2-9H2,1H3,(H,21,23)(H2,20,24,25) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AUBRGAXHAIBSRT-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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53 (28 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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2019-02-12
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Last modified at ![](/pdbe/static/images/help.png)
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2020-02-21
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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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