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D72 : Summary
Code
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D72
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One-letter code
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X
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Molecule name
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(2R)-6,8-dichloro-7-(2-methylpropoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
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Systematic names
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Formula
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C15 H13 Cl2 F3 O4
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Formal charge
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0
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Molecular weight
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385.163 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)C1=Cc2c(OC1C(F)(F)F)c(Cl)c(OCC(C)C)c(Cl)c2 |
SMILES
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CACTVS |
3.370 |
CC(C)COc1c(Cl)cc2C=C([CH](Oc2c1Cl)C(F)(F)F)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(C)COc1c(cc2c(c1Cl)OC(C(=C2)C(=O)O)C(F)(F)F)Cl |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)COc1c(Cl)cc2C=C([C@@H](Oc2c1Cl)C(F)(F)F)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(C)COc1c(cc2c(c1Cl)O[C@H](C(=C2)C(=O)O)C(F)(F)F)Cl |
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IUPAC InChI | InChI=1S/C15H13Cl2F3O4/c1-6(2)5-23-12-9(16)4-7-3-8(14(21)22)13(15(18,19)20)24-11(7)10(12)17/h3-4,6,13H,5H2,1-2H3,(H,21,22)/t13-/m1/s1 |
IUPAC InChI key | FQKMILFVTQADHR-CYBMUJFWSA-N |
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wwPDB Information |
Atom count
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37 (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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2010-07-13
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Last modified at
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2011-06-04
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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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