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MIX : Summary
Code
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MIX
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One-letter code
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X
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Molecule name
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1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE
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Synonyms
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MITOXANTRONE
1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)ANTHRA-9,10-QUINONE
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Systematic names
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Formula
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C22 H28 N4 O6
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Formal charge
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0
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Molecular weight
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444.481 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C2c1c(c(NCCNCCO)ccc1NCCNCCO)C(=O)c3c2c(O)ccc3O |
SMILES
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CACTVS |
3.341 |
OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(c2c(c1NCCNCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO |
Canonical SMILES
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CACTVS |
3.341 |
OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(c2c(c1NCCNCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO |
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IUPAC InChI | InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2 |
IUPAC InChI key | KKZJGLLVHKMTCM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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60 (32 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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2006-02-03
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Last modified at
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2020-05-27
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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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