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093 : Summary
Code
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093
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One-letter code
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X
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Molecule name
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N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)-ACETAMIDE
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Systematic names
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Formula
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C14 H16 Cl N3 O4 S2
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Formal charge
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0
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Molecular weight
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389.878 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(\N=C1/SC(=C(N1)C)c2ccc(Cl)c(c2)S(=O)(=O)NCCO)C |
SMILES
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CACTVS |
3.341 |
CC(=O)N=C1NC(=C(S1)c2ccc(Cl)c(c2)[S](=O)(=O)NCCO)C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=C(SC(=NC(=O)C)N1)c2ccc(c(c2)S(=O)(=O)NCCO)Cl |
Canonical SMILES
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CACTVS |
3.341 |
CC(=O)N=C1NC(=C(S1)c2ccc(Cl)c(c2)[S](=O)(=O)NCCO)C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1=C(SC(=NC(=O)C)N1)c2ccc(c(c2)S(=O)(=O)NCCO)Cl |
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IUPAC InChI | InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20) |
IUPAC InChI key | JFVNFXCESCXMBC-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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40 (24 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2006-03-16
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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