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A5B : Summary
Code 
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A5B
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One-letter code 
|
X
|
Molecule name 
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alisertib
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Systematic names 
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Formula 
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C27 H20 Cl F N4 O4
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Formal charge 
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0
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Molecular weight 
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518.924 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
COc1cc(ccc1C(O)=O)Nc2nc3c(cn2)CN=C(c4c3ccc(Cl)c4)c5c(F)cccc5OC |
SMILES
|
CACTVS |
3.385 |
COc1cccc(F)c1C2=NCc3cnc(Nc4ccc(C(O)=O)c(OC)c4)nc3c5ccc(Cl)cc25 |
SMILES
|
OpenEye OEToolkits |
2.0.4 |
COc1cccc(c1C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(c(c5)OC)C(=O)O)F |
Canonical SMILES
|
CACTVS |
3.385 |
COc1cccc(F)c1C2=NCc3cnc(Nc4ccc(C(O)=O)c(OC)c4)nc3c5ccc(Cl)cc25 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.4 |
COc1cccc(c1C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(c(c5)OC)C(=O)O)F |
|
IUPAC InChI  | InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33) |
IUPAC InChI key  | ZLHFILGSQDJULK-UHFFFAOYSA-N |
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wwPDB Information |
Atom count 
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57 (37 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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2016-02-21
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Last modified at 
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2016-11-04
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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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