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JAU : Summary
Code
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JAU
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One-letter code
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X
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Molecule name
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5-chloranyl-N2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
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Systematic names
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Formula
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C28 H36 Cl2 N7 O P
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Formal charge
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0
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Molecular weight
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588.512 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CN1CCN(CC1)C2CCN(CC2)c3ccc(Nc4ncc(Cl)c(Nc5ccccc5[P](C)(C)=O)n4)cc3Cl |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CN1CCN(CC1)C2CCN(CC2)c3ccc(cc3Cl)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl |
Canonical SMILES
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CACTVS |
3.385 |
CN1CCN(CC1)C2CCN(CC2)c3ccc(Nc4ncc(Cl)c(Nc5ccccc5[P](C)(C)=O)n4)cc3Cl |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CN1CCN(CC1)C2CCN(CC2)c3ccc(cc3Cl)Nc4ncc(c(n4)Nc5ccccc5P(=O)(C)C)Cl |
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IUPAC InChI | InChI=1S/C28H36Cl2N7OP/c1-35-14-16-36(17-15-35)21-10-12-37(13-11-21)25-9-8-20(18-22(25)29)32-28-31-19-23(30)27(34-28)33-24-6-4-5-7-26(24)39(2,3)38/h4-9,18-19,21H,10-17H2,1-3H3,(H2,31,32,33,34) |
IUPAC InChI key | YVGYDPFKZQBIRJ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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75 (39 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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2021-05-09
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Last modified at
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2022-04-15
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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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