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2IX : Summary
Code
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2IX
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One-letter code
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X
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Molecule name
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N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-N-methyl-1-(prop-2-enoyl)piperidine-4-carboxamide
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Systematic names
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Formula
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C28 H37 F2 N11 O4
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Formal charge
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0
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Molecular weight
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629.661 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C=CC(=O)N1CCC(CC1)C(=O)N(C)CC(=O)N1CCN(CC1)c1nc(nc(n1)c1cnc(N)nc1C(F)F)N1CCOCC1 |
SMILES
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CACTVS |
3.385 |
CN(CC(=O)N1CCN(CC1)c2nc(nc(n2)c3cnc(N)nc3C(F)F)N4CCOCC4)C(=O)C5CCN(CC5)C(=O)C=C |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CN(CC(=O)N1CCN(CC1)c2nc(nc(n2)N3CCOCC3)c4cnc(nc4C(F)F)N)C(=O)C5CCN(CC5)C(=O)C=C |
Canonical SMILES
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CACTVS |
3.385 |
CN(CC(=O)N1CCN(CC1)c2nc(nc(n2)c3cnc(N)nc3C(F)F)N4CCOCC4)C(=O)C5CCN(CC5)C(=O)C=C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CN(CC(=O)N1CCN(CC1)c2nc(nc(n2)N3CCOCC3)c4cnc(nc4C(F)F)N)C(=O)C5CCN(CC5)C(=O)C=C |
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IUPAC InChI | InChI=1S/C28H37F2N11O4/c1-3-20(42)38-6-4-18(5-7-38)25(44)37(2)17-21(43)39-8-10-40(11-9-39)27-34-24(19-16-32-26(31)33-22(19)23(29)30)35-28(36-27)41-12-14-45-15-13-41/h3,16,18,23H,1,4-15,17H2,2H3,(H2,31,32,33) |
IUPAC InChI key | DQXALALSPTWDRV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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82 (45 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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2021-06-30
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Last modified at
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2024-09-27
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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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