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YPK : Summary
Code ![](/pdbe/static/images/help.png)
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YPK
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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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[(3S)-1-[4-(dimethylamino)butanoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
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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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C26 H41 N7 O3
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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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499.649 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 |
CC(C)c1cnn2c(NC3CCN(CC3)C(=O)O[CH]4CCN(C4)C(=O)CCCN(C)C)cc(C)nc12 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(n2c(n1)c(cn2)C(C)C)NC3CCN(CC3)C(=O)OC4CCN(C4)C(=O)CCCN(C)C |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)c1cnn2c(NC3CCN(CC3)C(=O)O[C@H]4CCN(C4)C(=O)CCCN(C)C)cc(C)nc12 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(n2c(n1)c(cn2)C(C)C)NC3CCN(CC3)C(=O)O[C@H]4CCN(C4)C(=O)CCCN(C)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C26H41N7O3/c1-18(2)22-16-27-33-23(15-19(3)28-25(22)33)29-20-8-12-31(13-9-20)26(35)36-21-10-14-32(17-21)24(34)7-6-11-30(4)5/h15-16,18,20-21,29H,6-14,17H2,1-5H3/t21-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GRQNIAZNGVLLKQ-NRFANRHFSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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77 (36 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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2023-12-08
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Last modified at ![](/pdbe/static/images/help.png)
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2024-05-24
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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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