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8XJ : Summary
Code
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8XJ
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One-letter code
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X
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Molecule name
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4-fluoro-2-(4-fluorophenyl)-N-methyl-5-(2-methyl-5-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide
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Systematic names
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Formula
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C31 H24 F2 N4 O3
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Formal charge
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0
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Molecular weight
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538.544 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1cc(cc(c1C)c2c(F)c4c(cc2)oc(c3ccc(F)cc3)c4C(NC)=O)C(=O)NC6(c5ncccn5)CC6 |
SMILES
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CACTVS |
3.385 |
CNC(=O)c1c(oc2ccc(c(F)c12)c3cc(ccc3C)C(=O)NC4(CC4)c5ncccn5)c6ccc(F)cc6 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1ccc(cc1c2ccc3c(c2F)c(c(o3)c4ccc(cc4)F)C(=O)NC)C(=O)NC5(CC5)c6ncccn6 |
Canonical SMILES
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CACTVS |
3.385 |
CNC(=O)c1c(oc2ccc(c(F)c12)c3cc(ccc3C)C(=O)NC4(CC4)c5ncccn5)c6ccc(F)cc6 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1ccc(cc1c2ccc3c(c2F)c(c(o3)c4ccc(cc4)F)C(=O)NC)C(=O)NC5(CC5)c6ncccn6 |
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IUPAC InChI | InChI=1S/C31H24F2N4O3/c1-17-4-5-19(28(38)37-31(12-13-31)30-35-14-3-15-36-30)16-22(17)21-10-11-23-24(26(21)33)25(29(39)34-2)27(40-23)18-6-8-20(32)9-7-18/h3-11,14-16H,12-13H2,1-2H3,(H,34,39)(H,37,38) |
IUPAC InChI key | LZAUGCMVNLZVJV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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64 (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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2017-03-17
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Last modified at
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2017-05-05
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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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