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A90 : Summary
Code
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A90
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One-letter code
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X
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Molecule name
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2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]ethanoic acid
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Systematic names
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Formula
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C16 H16 Cl N O4 S
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Formal charge
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0
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Molecular weight
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353.821 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
OC(=O)Cc1ccc(CCN[S](=O)(=O)c2ccc(Cl)cc2)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1CCNS(=O)(=O)c2ccc(cc2)Cl)CC(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)Cc1ccc(CCN[S](=O)(=O)c2ccc(Cl)cc2)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(ccc1CCNS(=O)(=O)c2ccc(cc2)Cl)CC(=O)O |
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IUPAC InChI | InChI=1S/C16H16ClNO4S/c17-14-5-7-15(8-6-14)23(21,22)18-10-9-12-1-3-13(4-2-12)11-16(19)20/h1-8,18H,9-11H2,(H,19,20) |
IUPAC InChI key | IULOBWFWYDMECP-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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39 (23 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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2018-10-23
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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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