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A1AL5 : Summary
Code ![](/pdbe/static/images/help.png)
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A1AL5
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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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4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
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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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C21 H25 N5 O3 S
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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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427.52 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
CNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C |
SMILES
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CACTVS |
3.385 |
CNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c2c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C(=O)NC |
Canonical SMILES
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CACTVS |
3.385 |
CNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C(=O)NC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H25N5O3S/c1-12(2)18(14-7-6-13-5-4-8-30(28,29)17(13)9-14)26-20-15-10-16(21(27)22-3)25-19(15)23-11-24-20/h6-7,9-12,18H,4-5,8H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t18-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HBSNGOMIXYUKLX-SFHVURJKSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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55 (30 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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2024-04-11
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Last modified at ![](/pdbe/static/images/help.png)
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2024-05-10
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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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