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HIE : Summary
Code 
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HIE
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One-letter code
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X
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Molecule name
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4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-[(cis-4-hydroxycyclohexyl)amino]benzamide
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Systematic names
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Formula
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C23 H27 F3 N4 O3
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Formal charge
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0
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Molecular weight
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464.481 Da
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SMILES
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| Type | Program | Version | Descriptor |
|---|
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SMILES
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ACDLabs |
12.01 |
FC(F)(F)c2nn(c1c2C(=O)CC(C1)(C)C)c4ccc(C(=O)N)c(NC3CCC(O)CC3)c4 |
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SMILES
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CACTVS |
3.370 |
CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C(N)=O)c(N[CH]4CC[CH](O)CC4)c3 |
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SMILES
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OpenEye OEToolkits |
1.7.0 |
CC1(Cc2c(c(nn2c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)C(F)(F)F)C(=O)C1)C |
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Canonical SMILES
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CACTVS |
3.370 |
CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C(N)=O)c(N[C@H]4CC[C@@H](O)CC4)c3 |
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Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
CC1(Cc2c(c(nn2c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)C(F)(F)F)C(=O)C1)C |
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IUPAC InChI | InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14+ |
IUPAC InChI key | ZFVRYNYOPQZKDG-XBXGTLAGSA-N |
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wwPDB Information |
Atom count
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60 (33 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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2010-09-07
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Last modified at
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2011-06-04
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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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Protein Data Bank 
