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BQN : Summary
Code ![](/pdbe/static/images/help.png)
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BQN
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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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4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine
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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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C27 H22 F6 N2 O3 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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568.531 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 |
10.04 |
O=C(\C=C\c3ccc(Sc2ccccc2OCc1cccnc1)c(c3C(F)(F)F)C(F)(F)F)N4CCOCC4 |
SMILES
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CACTVS |
3.341 |
FC(F)(F)c1c(Sc2ccccc2OCc3cccnc3)ccc(C=CC(=O)N4CCOCC4)c1C(F)(F)F |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(c(c1)OCc2cccnc2)Sc3ccc(c(c3C(F)(F)F)C(F)(F)F)C=CC(=O)N4CCOCC4 |
Canonical SMILES
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CACTVS |
3.341 |
FC(F)(F)c1c(Sc2ccccc2OCc3cccnc3)ccc(\C=C\C(=O)N4CCOCC4)c1C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(c(c1)OCc2cccnc2)Sc3ccc(c(c3C(F)(F)F)C(F)(F)F)\C=C\C(=O)N4CCOCC4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H22F6N2O3S/c28-26(29,30)24-19(8-10-23(36)35-12-14-37-15-13-35)7-9-22(25(24)27(31,32)33)39-21-6-2-1-5-20(21)38-17-18-4-3-11-34-16-18/h1-11,16H,12-15,17H2/b10-8+ |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZRIKDHLPCRURPX-CSKARUKUSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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61 (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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2008-01-03
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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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