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WXA : Summary
Code
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WXA
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One-letter code
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X
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Molecule name
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5-ethyl-4-[(3R)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
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Systematic names
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Formula
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C14 H20 N4 O2 S
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Formal charge
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0
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Molecular weight
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308.399 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C1CCC(CN1c3c2c(CC)cnc2ncn3)S(C)(=O)=O |
SMILES
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CACTVS |
3.385 |
CCc1c[nH]c2ncnc(N3CCC[CH](C3)[S](C)(=O)=O)c12 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCc1c[nH]c2c1c(ncn2)N3CCCC(C3)S(=O)(=O)C |
Canonical SMILES
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CACTVS |
3.385 |
CCc1c[nH]c2ncnc(N3CCC[C@H](C3)[S](C)(=O)=O)c12 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCc1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)S(=O)(=O)C |
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IUPAC InChI | InChI=1S/C14H20N4O2S/c1-3-10-7-15-13-12(10)14(17-9-16-13)18-6-4-5-11(8-18)21(2,19)20/h7,9,11H,3-6,8H2,1-2H3,(H,15,16,17)/t11-/m1/s1 |
IUPAC InChI key | KOOLXXAPHSXXFR-LLVKDONJSA-N |
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wwPDB Information |
Atom count
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41 (21 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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2020-11-17
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Last modified at
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2022-07-08
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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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