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1GR : Summary
Code
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1GR
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One-letter code
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X
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Molecule name
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4-[1-(2-methylpropyl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
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Systematic names
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Formula
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C18 H17 F3 N2 O2
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Formal charge
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0
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Molecular weight
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350.335 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)c1cccc2c1n(nc2c3ccc(O)cc3O)CC(C)C |
SMILES
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CACTVS |
3.370 |
CC(C)Cn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)Cn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)Cn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)Cn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O |
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IUPAC InChI | InChI=1S/C18H17F3N2O2/c1-10(2)9-23-17-13(4-3-5-14(17)18(19,20)21)16(22-23)12-7-6-11(24)8-15(12)25/h3-8,10,24-25H,9H2,1-2H3 |
IUPAC InChI key | PDWOJCOXEXKXOQ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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42 (25 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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2013-01-26
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Last modified at
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2013-03-22
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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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