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5VZ : Summary
Code
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5VZ
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One-letter code
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X
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Molecule name
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~{N}-[2-chloranyl-5-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide
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Systematic names
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Formula
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C26 H34 Cl N7 O2 S
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Formal charge
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0
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Molecular weight
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544.112 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2 |
SMILES
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OpenEye OEToolkits |
2.0.4 |
Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(cc3)N4CCN(CC4)C |
Canonical SMILES
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CACTVS |
3.385 |
CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4ccc(Cl)c(N[S](=O)(=O)C(C)(C)C)c4)n3)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
Cc1cnc(nc1Nc2ccc(c(c2)NS(=O)(=O)C(C)(C)C)Cl)Nc3ccc(cc3)N4CCN(CC4)C |
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IUPAC InChI | InChI=1S/C26H34ClN7O2S/c1-18-17-28-25(30-19-6-9-21(10-7-19)34-14-12-33(5)13-15-34)31-24(18)29-20-8-11-22(27)23(16-20)32-37(35,36)26(2,3)4/h6-11,16-17,32H,12-15H2,1-5H3,(H2,28,29,30,31) |
IUPAC InChI key | OKUXIUAKYDKHDY-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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71 (37 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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2015-12-14
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Last modified at
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2017-02-03
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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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