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WIC : Summary
Code
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WIC
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One-letter code
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X
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Molecule name
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(2S)-6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid
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Systematic names
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Formula
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C19 H21 Cl O4
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Formal charge
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0
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Molecular weight
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348.821 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc1ccc(OCCCCC(Oc2ccc(C)cc2)C(=O)O)cc1 |
SMILES
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CACTVS |
3.385 |
Cc1ccc(O[CH](CCCCOc2ccc(Cl)cc2)C(O)=O)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccc(cc1)OC(CCCCOc2ccc(cc2)Cl)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
Cc1ccc(O[C@@H](CCCCOc2ccc(Cl)cc2)C(O)=O)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccc(cc1)O[C@@H](CCCCOc2ccc(cc2)Cl)C(=O)O |
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IUPAC InChI | InChI=1S/C19H21ClO4/c1-14-5-9-17(10-6-14)24-18(19(21)22)4-2-3-13-23-16-11-7-15(20)8-12-16/h5-12,18H,2-4,13H2,1H3,(H,21,22)/t18-/m0/s1 |
IUPAC InChI key | LXVRBJBNRAMCCD-SFHVURJKSA-N |
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wwPDB Information |
Atom count
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45 (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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2023-05-12
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Last modified at
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2023-06-09
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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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