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240 : Summary
Code
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240
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One-letter code
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X
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Molecule name
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(2S)-2-(2-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFLUOROMETHOXY)-1H-INDOL-3-YL]METHYL}PHENOXY)PROPANOIC ACID
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Synonyms
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MRL20
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Systematic names
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Formula
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C28 H24 F3 N O6
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Formal charge
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0
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Molecular weight
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527.488 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)C(Oc1ccccc1Cc3c2cc(OC(F)(F)F)ccc2n(c3C)C(=O)c4ccc(OC)cc4)C |
SMILES
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CACTVS |
3.341 |
COc1ccc(cc1)C(=O)n2c(C)c(Cc3ccccc3O[CH](C)C(O)=O)c4cc(OC(F)(F)F)ccc24 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4ccccc4OC(C)C(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
COc1ccc(cc1)C(=O)n2c(C)c(Cc3ccccc3O[C@@H](C)C(O)=O)c4cc(OC(F)(F)F)ccc24 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)OC)OC(F)(F)F)Cc4ccccc4O[C@@H](C)C(=O)O |
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IUPAC InChI | InChI=1S/C28H24F3NO6/c1-16-22(14-19-6-4-5-7-25(19)37-17(2)27(34)35)23-15-21(38-28(29,30)31)12-13-24(23)32(16)26(33)18-8-10-20(36-3)11-9-18/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m0/s1 |
IUPAC InChI key | BWTOBMCYVACNJZ-KRWDZBQOSA-N |
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wwPDB Information |
Atom count
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62 (38 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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2007-06-15
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Last modified at
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2021-03-01
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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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