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GX3 : Summary
Code
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GX3
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One-letter code
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X
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Molecule name
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6-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-2-(methylamino)-8-[3-(4-prop-2-enoylpiperazin-1-yl)propyl]pyrido[2,3-d]pyrimidin-7-one
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Systematic names
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Formula
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C26 H30 Cl2 N6 O4
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Formal charge
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0
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Molecular weight
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561.46 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CNc1ncc2C=C(C(=O)N(CCCN3CCN(CC3)C(=O)C=C)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CNc1ncc2c(n1)N(C(=O)C(=C2)c3c(c(cc(c3Cl)OC)OC)Cl)CCCN4CCN(CC4)C(=O)C=C |
Canonical SMILES
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CACTVS |
3.385 |
CNc1ncc2C=C(C(=O)N(CCCN3CCN(CC3)C(=O)C=C)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CNc1ncc2c(n1)N(C(=O)C(=C2)c3c(c(cc(c3Cl)OC)OC)Cl)CCCN4CCN(CC4)C(=O)C=C |
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IUPAC InChI | InChI=1S/C26H30Cl2N6O4/c1-5-20(35)33-11-9-32(10-12-33)7-6-8-34-24-16(15-30-26(29-2)31-24)13-17(25(34)36)21-22(27)18(37-3)14-19(38-4)23(21)28/h5,13-15H,1,6-12H2,2-4H3,(H,29,30,31) |
IUPAC InChI key | PUIXMSRTTHLNKI-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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68 (38 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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2020-09-30
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Last modified at
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2022-01-07
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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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