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A1AMF : Summary
Code
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A1AMF
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One-letter code
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X
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Molecule name
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4-{[(1R)-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-5-carboxamide
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Systematic names
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Formula
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C21 H25 N5 O3 S
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Formal charge
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0
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Molecular weight
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427.52 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
CNC(=O)c1c[NH]c2ncnc(NC(c3ccc4CCCS(=O)(=O)c4c3)C(C)C)c12 |
SMILES
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CACTVS |
3.385 |
CNC(=O)c1c[nH]c2ncnc(N[CH](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c12 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(c[nH]c4ncn3)C(=O)NC |
Canonical SMILES
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CACTVS |
3.385 |
CNC(=O)c1c[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c12 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(c[nH]c4ncn3)C(=O)NC |
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IUPAC InChI | InChI=1S/C21H25N5O3S/c1-12(2)18(14-7-6-13-5-4-8-30(28,29)16(13)9-14)26-20-17-15(21(27)22-3)10-23-19(17)24-11-25-20/h6-7,9-12,18H,4-5,8H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t18-/m0/s1 |
IUPAC InChI key | LMYQGHQMPJKOQI-SFHVURJKSA-N |
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wwPDB Information |
Atom count
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55 (30 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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2024-04-11
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Last modified at
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2024-05-10
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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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