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F0H : Summary
Code
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F0H
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One-letter code
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X
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Molecule name
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[(1~{R},4~{Z})-cyclooct-4-en-1-yl] ~{N}-[4-[4-[[4-[1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-2-oxidanylidene-pyridin-4-yl]pyrimidin-2-yl]amino]pyridin-2-yl]but-3-ynyl]carbamate
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Systematic names
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Formula
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C35 H34 Cl F N6 O4
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Formal charge
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0
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Molecular weight
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657.134 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
OC[CH](N1C=CC(=CC1=O)c2ccnc(Nc3ccnc(c3)C#CCCNC(=O)O[CH]4CCCC=CCC4)n2)c5ccc(Cl)c(F)c5 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(c(cc1C(CO)N2C=CC(=CC2=O)c3ccnc(n3)Nc4ccnc(c4)C#CCCNC(=O)OC5CCCC=CCC5)F)Cl |
Canonical SMILES
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CACTVS |
3.385 |
OC[C@@H](N1C=CC(=CC1=O)c2ccnc(Nc3ccnc(c3)C#CCCNC(=O)O[C@@H]4CCC\C=C/CC4)n2)c5ccc(Cl)c(F)c5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(c(cc1[C@@H](CO)N2C=CC(=CC2=O)c3ccnc(n3)Nc4ccnc(c4)C#CCCNC(=O)O[C@@H]5CCC/C=C\CC5)F)Cl |
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IUPAC InChI | InChI=1S/C35H34ClFN6O4/c36-29-12-11-25(20-30(29)37)32(23-44)43-19-15-24(21-33(43)45)31-14-18-39-34(42-31)41-27-13-17-38-26(22-27)8-6-7-16-40-35(46)47-28-9-4-2-1-3-5-10-28/h1-2,11-15,17-22,28,32,44H,3-5,7,9-10,16,23H2,(H,40,46)(H,38,39,41,42)/b2-1-/t28-,32+/m0/s1 |
IUPAC InChI key | ORLWNASDTJFKIF-ABXFUJLBSA-N |
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wwPDB Information |
Atom count
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81 (47 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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2018-05-16
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Last modified at
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2018-12-28
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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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