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T7Z : Summary
Code
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T7Z
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One-letter code
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X
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Molecule name
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4-(4-methyl-2-methylimino-3H-1,3-thiazol-5-yl)-2-[(4-methyl-3-morpholin-4-ylsulfonyl-phenyl)amino]pyrimidine-5-carbonitrile
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Systematic names
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Formula
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C21 H23 N7 O3 S2
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Formal charge
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0
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Molecular weight
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485.582 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=S(=O)(N1CCOCC1)c2c(ccc(c2)Nc3ncc(C#N)c(n3)C=4S/C(=N/C)NC=4C)C |
SMILES
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CACTVS |
3.385 |
CN=C1NC(=C(S1)c2nc(Nc3ccc(C)c(c3)[S](=O)(=O)N4CCOCC4)ncc2C#N)C |
SMILES
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OpenEye OEToolkits |
1.9.2 |
Cc1ccc(cc1S(=O)(=O)N2CCOCC2)Nc3ncc(c(n3)C4=C(NC(=NC)S4)C)C#N |
Canonical SMILES
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CACTVS |
3.385 |
CN=C1NC(=C(S1)c2nc(Nc3ccc(C)c(c3)[S](=O)(=O)N4CCOCC4)ncc2C#N)C |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
Cc1ccc(cc1S(=O)(=O)N2CCOCC2)Nc3ncc(c(n3)C4=C(NC(=NC)S4)C)C#N |
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IUPAC InChI | InChI=1S/C21H23N7O3S2/c1-13-4-5-16(10-17(13)33(29,30)28-6-8-31-9-7-28)26-20-24-12-15(11-22)18(27-20)19-14(2)25-21(23-3)32-19/h4-5,10,12H,6-9H2,1-3H3,(H,23,25)(H,24,26,27) |
IUPAC InChI key | SSEDQERECATUBR-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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56 (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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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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