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DF3 : Summary
Code ![](/pdbe/static/images/help.png)
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DF3
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C28 H24 F3 N3 O4 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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555.568 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
11.02 |
FC(F)(F)c1cccc(c1)C(=O)NCCn5c2ccccc2c(SCC(=O)Nc3ccc4OCCOc4c3)c5 |
SMILES
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CACTVS |
3.352 |
FC(F)(F)c1cccc(c1)C(=O)NCCn2cc(SCC(=O)Nc3ccc4OCCOc4c3)c5ccccc25 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
c1ccc2c(c1)c(cn2CCNC(=O)c3cccc(c3)C(F)(F)F)SCC(=O)Nc4ccc5c(c4)OCCO5 |
Canonical SMILES
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CACTVS |
3.352 |
FC(F)(F)c1cccc(c1)C(=O)NCCn2cc(SCC(=O)Nc3ccc4OCCOc4c3)c5ccccc25 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
c1ccc2c(c1)c(cn2CCNC(=O)c3cccc(c3)C(F)(F)F)SCC(=O)Nc4ccc5c(c4)OCCO5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C28H24F3N3O4S/c29-28(30,31)19-5-3-4-18(14-19)27(36)32-10-11-34-16-25(21-6-1-2-7-22(21)34)39-17-26(35)33-20-8-9-23-24(15-20)38-13-12-37-23/h1-9,14-16H,10-13,17H2,(H,32,36)(H,33,35) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BNPQVUSGXCJYEF-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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63 (39 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2009-09-04
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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