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6DS : Summary
Code
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6DS
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One-letter code
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X
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Molecule name
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(4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[(1E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)phenoxy]pentanoic acid
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Systematic names
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Formula
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C29 H34 F6 O5
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Formal charge
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0
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Molecular weight
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576.568 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
FC(F)(F)C(O)(/C=C/c1ccc(cc1C)C(c2ccc(OCC(O)CCC(=O)O)c(c2)C)(CC)CC)C(F)(F)F |
SMILES
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CACTVS |
3.370 |
CCC(CC)(c1ccc(OC[CH](O)CCC(O)=O)c(C)c1)c2ccc(C=CC(O)(C(F)(F)F)C(F)(F)F)c(C)c2 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CCC(CC)(c1ccc(c(c1)C)C=CC(C(F)(F)F)(C(F)(F)F)O)c2ccc(c(c2)C)OCC(CCC(=O)O)O |
Canonical SMILES
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CACTVS |
3.370 |
CCC(CC)(c1ccc(OC[C@@H](O)CCC(O)=O)c(C)c1)c2ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(C)c2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CCC(CC)(c1ccc(c(c1)C)/C=C/C(C(F)(F)F)(C(F)(F)F)O)c2ccc(c(c2)C)OC[C@H](CCC(=O)O)O |
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IUPAC InChI | InChI=1S/C29H34F6O5/c1-5-26(6-2,22-9-11-24(19(4)16-22)40-17-23(36)10-12-25(37)38)21-8-7-20(18(3)15-21)13-14-27(39,28(30,31)32)29(33,34)35/h7-9,11,13-16,23,36,39H,5-6,10,12,17H2,1-4H3,(H,37,38)/b14-13+/t23-/m0/s1 |
IUPAC InChI key | BUDPSVAPFSMBAY-ZVQQDINOSA-N |
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wwPDB Information |
Atom count
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74 (40 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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2012-11-02
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Last modified at
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2013-11-08
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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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