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60U : Summary
Code
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60U
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One-letter code
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X
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Molecule name
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5-[(2E,4aR,7aR)-6-(4-ethoxy-5-fluoro-6-methylpyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophene-2-carbonitrile
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Systematic names
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Formula
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C19 H20 F N7 O2 S
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Formal charge
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0
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Molecular weight
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429.471 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1(sc(C#N)cc1)C23CN(CC2C(N(C)\C(=N)N3)=O)c4nc(OCC)c(F)c(n4)C |
SMILES
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CACTVS |
3.385 |
CCOc1nc(nc(C)c1F)N2C[CH]3C(=O)N(C)C(=N)N[C]3(C2)c4sc(cc4)C#N |
SMILES
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OpenEye OEToolkits |
2.0.4 |
CCOc1c(c(nc(n1)N2CC3C(=O)N(C(=N)NC3(C2)c4ccc(s4)C#N)C)C)F |
Canonical SMILES
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CACTVS |
3.385 |
CCOc1nc(nc(C)c1F)N2C[C@H]3C(=O)N(C)C(=N)N[C@]3(C2)c4sc(cc4)C#N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
[H]/N=C/1\N[C@]2(CN(C[C@H]2C(=O)N1C)c3nc(c(c(n3)OCC)F)C)c4ccc(s4)C#N |
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IUPAC InChI | InChI=1S/C19H20FN7O2S/c1-4-29-15-14(20)10(2)23-18(24-15)27-8-12-16(28)26(3)17(22)25-19(12,9-27)13-6-5-11(7-21)30-13/h5-6,12H,4,8-9H2,1-3H3,(H2,22,25)/t12-,19-/m0/s1 |
IUPAC InChI key | NAIWJSDALLQSJO-BUXKBTBVSA-N |
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wwPDB Information |
Atom count
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50 (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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2016-01-12
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Last modified at
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2016-03-11
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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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