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CKN : Summary
Code ![](/pdbe/static/images/help.png)
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CKN
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C22 H33 N7 O2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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427.543 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH](CC(N)=O)c1ccn2ncnc(N[CH]3CC[CH](CC3)N4CCN(CC4)C(C)=O)c12 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(CC(=O)N)c1ccn2c1c(ncn2)NC3CCC(CC3)N4CCN(CC4)C(=O)C |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](CC(N)=O)c1ccn2ncnc(N[C@@H]3CC[C@H](CC3)N4CCN(CC4)C(C)=O)c12 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@H](CC(=O)N)c1ccn2c1c(ncn2)NC3CCC(CC3)N4CCN(CC4)C(=O)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H33N7O2/c1-15(13-20(23)31)19-7-8-29-21(19)22(24-14-25-29)26-17-3-5-18(6-4-17)28-11-9-27(10-12-28)16(2)30/h7-8,14-15,17-18H,3-6,9-13H2,1-2H3,(H2,23,31)(H,24,25,26)/t15-,17-,18-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RGHNWSCEPVZMFH-KBAYOESNSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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64 (31 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2017-11-28
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Last modified at ![](/pdbe/static/images/help.png)
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2018-05-18
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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