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B4U : Summary
Code
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B4U
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One-letter code
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X
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Molecule name
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6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one
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Systematic names
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Formula
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C23 H31 F N8 O
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Formal charge
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0
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Molecular weight
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454.544 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH](F)CN1C=Cc2nc(Nc3cnn(c3)C4CCN(C)CC4)nc(NC5(C)CC5)c2C1=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(CN1C=Cc2c(c(nc(n2)Nc3cnn(c3)C4CCN(CC4)C)NC5(CC5)C)C1=O)F |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](F)CN1C=Cc2nc(Nc3cnn(c3)C4CCN(C)CC4)nc(NC5(C)CC5)c2C1=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@@H](CN1C=Cc2c(c(nc(n2)Nc3cnn(c3)C4CCN(CC4)C)NC5(CC5)C)C1=O)F |
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IUPAC InChI | InChI=1S/C23H31FN8O/c1-15(24)13-31-11-6-18-19(21(31)33)20(29-23(2)7-8-23)28-22(27-18)26-16-12-25-32(14-16)17-4-9-30(3)10-5-17/h6,11-12,14-15,17H,4-5,7-10,13H2,1-3H3,(H2,26,27,28,29)/t15-/m0/s1 |
IUPAC InChI key | AQXBTRKLRVCCRH-HNNXBMFYSA-N |
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wwPDB Information |
Atom count
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64 (33 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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2021-12-07
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Last modified at
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2022-08-22
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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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