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TTC : Summary
Code
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TTC
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One-letter code
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X
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Molecule name
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(S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-1H-PYRANO[3',4':6,7]INOLIZINO[1,2-B]-QUINOLINE-3,14(4H,12H)-DIONE
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Synonyms
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TOPOTECAN, HYCAMTIN
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Systematic names
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Formula
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C23 H23 N3 O5
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Formal charge
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0
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Molecular weight
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421.446 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C1N4C(=CC2=C1COC(=O)C2(O)CC)c3nc5c(cc3C4)c(c(O)cc5)CN(C)C |
SMILES
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CACTVS |
3.341 |
CC[C]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCC1(C2=C(COC1=O)C(=O)N3Cc4cc5c(ccc(c5CN(C)C)O)nc4C3=C2)O |
Canonical SMILES
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CACTVS |
3.341 |
CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC[C@@]1(C2=C(COC1=O)C(=O)N3Cc4cc5c(ccc(c5CN(C)C)O)nc4C3=C2)O |
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IUPAC InChI | InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1 |
IUPAC InChI key | UCFGDBYHRUNTLO-QHCPKHFHSA-N |
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wwPDB Information |
Atom count
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54 (31 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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HETAD
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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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2001-12-06
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Last modified at
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2020-06-17
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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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