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J6D : Summary
Code
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J6D
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One-letter code
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X
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Molecule name
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6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-(3-{[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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C33 H30 F N5 O5 S
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Formal charge
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0
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Molecular weight
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627.685 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1(ccc(F)cc1)c2oc6c(c2C(=O)NC)cc(c3cccc(c3)C(=O)NC4(CC4)c5ncccn5)c(c6)N(S(=O)(=O)C)CC |
SMILES
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CACTVS |
3.385 |
CCN(c1cc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4cccc(c4)C(=O)NC5(CC5)c6ncccn6)[S](C)(=O)=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCN(c1cc2c(cc1c3cccc(c3)C(=O)NC4(CC4)c5ncccn5)c(c(o2)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C |
Canonical SMILES
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CACTVS |
3.385 |
CCN(c1cc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4cccc(c4)C(=O)NC5(CC5)c6ncccn6)[S](C)(=O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCN(c1cc2c(cc1c3cccc(c3)C(=O)NC4(CC4)c5ncccn5)c(c(o2)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C |
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IUPAC InChI | InChI=1S/C33H30FN5O5S/c1-4-39(45(3,42)43)26-19-27-25(28(31(41)35-2)29(44-27)20-9-11-23(34)12-10-20)18-24(26)21-7-5-8-22(17-21)30(40)38-33(13-14-33)32-36-15-6-16-37-32/h5-12,15-19H,4,13-14H2,1-3H3,(H,35,41)(H,38,40) |
IUPAC InChI key | AWFOIGBVORNGMF-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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75 (45 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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2018-08-14
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Last modified at
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2018-11-16
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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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