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KR9 : Summary
Code
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KR9
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One-letter code
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X
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Molecule name
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~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]-8-[2-methoxy-5-(trifluoromethyloxy)phenyl]-1,6-naphthyridine-2-carboxamide
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Systematic names
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Formula
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C29 H24 F3 N5 O4
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Formal charge
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0
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Molecular weight
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563.527 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CNC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)c3ccc4cncc(c5cc(OC(F)(F)F)ccc5OC)c4n3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CNC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)c3ccc4cncc(c4n3)c5cc(ccc5OC)OC(F)(F)F |
Canonical SMILES
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CACTVS |
3.385 |
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c3ccc4cncc(c5cc(OC(F)(F)F)ccc5OC)c4n3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c3ccc4cncc(c4n3)c5cc(ccc5OC)OC(F)(F)F |
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IUPAC InChI | InChI=1S/C29H24F3N5O4/c1-33-27(38)24(11-17-14-35-22-6-4-3-5-19(17)22)37-28(39)23-9-7-16-13-34-15-21(26(16)36-23)20-12-18(41-29(30,31)32)8-10-25(20)40-2/h3-10,12-15,24,35H,11H2,1-2H3,(H,33,38)(H,37,39)/t24-/m0/s1 |
IUPAC InChI key | HXNJLYFKGOKJJR-DEOSSOPVSA-N |
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wwPDB Information |
Atom count
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65 (41 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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2022-10-13
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Last modified at
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2023-02-03
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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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