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- ChemComp-TTC: (S)-10-[(DIMETHYLAMINO)METHYL]-4-ETHYL-4,9-DIHYDROXY-1H-PYRANO[3'... -

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Basic information

EntryDatabase: PDB chemical components / ID: TTC
NameName: (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
Synonyms: TOPOTECAN, HYCAMTIN

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Chemical information

Composition
Formula: C23H23N3O5 / Number of atoms: 54 / Formula weight: 421.446 / Formal charge: 0
Others

1k4t

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: TTC / Model coordinates PDB-ID: 1K4T
History
Create componentDec 6, 2001
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C1N4C(=CC2=C1COC(=O)C2(O)CC)c3nc5c(cc3C4)c(c(O)cc5)CN(C)C
CACTVS 3.341CC[C]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O
OpenEye OEToolkits 1.5.0CCC1(C2=C(COC1=O)C(=O)N3Cc4cc5c(ccc(c5CN(C)C)O)nc4C3=C2)O

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SMILES CANONICAL

CACTVS 3.341CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O
OpenEye OEToolkits 1.5.0CC[C@@]1(C2=C(COC1=O)C(=O)N3Cc4cc5c(ccc(c5CN(C)C)O)nc4C3=C2)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03UCFGDBYHRUNTLO-QHCPKHFHSA-N

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PDB entries

Showing all 7 items

1k4t

1rr8

1rrj

7nez

7ojh

7oji

8bwq

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