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1SU : Summary
Code
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1SU
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One-letter code
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X
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Molecule name
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N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide
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Systematic names
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Formula
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C27 H18 F4 N4 O3 S
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Formal charge
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0
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Molecular weight
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554.515 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)c1cccc(c1)CC(=O)Nc5c(F)ccc(Oc2ccc3nc(sc3c2C#N)NC(=O)C4CC4)c5 |
SMILES
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CACTVS |
3.370 |
Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(cc(c1)C(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5 |
Canonical SMILES
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CACTVS |
3.370 |
Fc1ccc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2C#N)cc1NC(=O)Cc5cccc(c5)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(cc(c1)C(F)(F)F)CC(=O)Nc2cc(ccc2F)Oc3ccc4c(c3C#N)sc(n4)NC(=O)C5CC5 |
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IUPAC InChI | InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37) |
IUPAC InChI key | OJFKUJDRGJSAQB-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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57 (39 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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2013-05-23
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Last modified at
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2013-07-19
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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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