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8OV : Summary
Code
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8OV
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One-letter code
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X
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Molecule name
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N-(3-{[2-{[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl]amino}phenyl)propanamide
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Systematic names
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Formula
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C27 H30 F3 N7 O3
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Formal charge
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0
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Molecular weight
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557.567 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
n1cc(c(nc1Nc2c(cc(cc2)N3CCN(C(=O)C)CC3)OC)Nc4cccc(c4)NC(CC)=O)C(F)(F)F |
SMILES
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CACTVS |
3.385 |
CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(cc3OC)N4CCN(CC4)C(C)=O)ncc2C(F)(F)F)c1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCN(CC4)C(=O)C)C(F)(F)F |
Canonical SMILES
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CACTVS |
3.385 |
CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(cc3OC)N4CCN(CC4)C(C)=O)ncc2C(F)(F)F)c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCC(=O)Nc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCN(CC4)C(=O)C)C(F)(F)F |
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IUPAC InChI | InChI=1S/C27H30F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h5-9,14-16H,4,10-13H2,1-3H3,(H,32,39)(H2,31,33,34,35) |
IUPAC InChI key | XRXFHVJORXTVSS-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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70 (40 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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2017-02-23
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Last modified at
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2017-10-13
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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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