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T3C : Summary
Code
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T3C
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One-letter code
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X
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Molecule name
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2-[[3-(1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
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Systematic names
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Formula
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C21 H24 N8 S
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Formal charge
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0
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Molecular weight
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420.534 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
N#Cc1c(nc(nc1)Nc3cccc(N2CCCNCC2)c3)c4sc(nc4C)NC |
SMILES
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CACTVS |
3.385 |
CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)N4CCCNCC4)ncc2C#N |
SMILES
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OpenEye OEToolkits |
1.9.2 |
Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)N4CCCNCC4)C#N |
Canonical SMILES
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CACTVS |
3.385 |
CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)N4CCCNCC4)ncc2C#N |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)N4CCCNCC4)C#N |
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IUPAC InChI | InChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28) |
IUPAC InChI key | BKOYUSKBPMSUBK-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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54 (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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2012-10-02
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Last modified at
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2014-09-05
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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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