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V62 : Summary
Code
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V62
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One-letter code
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X
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Molecule name
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2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide
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Systematic names
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Formula
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C25 H32 Br2 N6 O3
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Formal charge
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0
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Molecular weight
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624.368 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCCC4)n2)cc1Br |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(c(cc1Br)CNc2ncc(c(n2)NC3CCCCC3)C(=O)NCCCN4CCOC4=O)Br |
Canonical SMILES
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CACTVS |
3.385 |
Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCCC4)n2)cc1Br |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(c(cc1Br)CNc2ncc(c(n2)NC3CCCCC3)C(=O)NCCCN4CCOC4=O)Br |
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IUPAC InChI | InChI=1S/C25H32Br2N6O3/c1-16-12-21(27)17(13-20(16)26)14-29-24-30-15-19(22(32-24)31-18-6-3-2-4-7-18)23(34)28-8-5-9-33-10-11-36-25(33)35/h12-13,15,18H,2-11,14H2,1H3,(H,28,34)(H2,29,30,31,32) |
IUPAC InChI key | QHKXMFBRQDFRSF-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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68 (36 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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2021-04-19
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Last modified at
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2021-05-14
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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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