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- ChemComp-TTG: 2-(1-DIMETHYLAMINOMETHYL-2-HYDROXY-8-HYDROXYMETHYL-9-OXO-9,11-DIH... -

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Basic information

EntryDatabase: PDB chemical components / ID: TTG
NameName: 2-(1-dimethylaminomethyl-2-hydroxy-8-hydroxymethyl-9-oxo-9,11-dihydro-indolizino[1,2-B]quinolin-7-yl)-2-hydroxy-butyric acid
Synonyms: HYDROLYZED PRODUCT OF TOPOTECAN

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Chemical information

Composition
Formula: C23H25N3O6 / Number of atoms: 57 / Formula weight: 439.461 / Formal charge: 0
Others

1k4t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TTG / Model coordinates PDB-ID: 1K4T
History
Create componentJan 15, 2002
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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=C(O)C(O)(C=4C=C3c2nc1ccc(O)c(c1cc2CN3C(=O)C=4CO)CN(C)C)CC
CACTVS 3.341CC[C](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(CN(C)C)c(O)ccc4nc3C2=C1
OpenEye OEToolkits 1.5.0CCC(C1=C(C(=O)N2Cc3cc4c(ccc(c4CN(C)C)O)nc3C2=C1)CO)(C(=O)O)O

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SMILES CANONICAL

CACTVS 3.341CC[C@@](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(CN(C)C)c(O)ccc4nc3C2=C1
OpenEye OEToolkits 1.5.0CC[C@](C1=C(C(=O)N2Cc3cc4c(ccc(c4CN(C)C)O)nc3C2=C1)CO)(C(=O)O)O

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InChI

InChI 1.03InChI=1S/C23H25N3O6/c1-4-23(32,22(30)31)16-8-18-20-12(9-26(18)21(29)15(16)11-27)7-13-14(10-25(2)3)19(28)6-5-17(13)24-20/h5-8,27-28,32H,4,9-11H2,1-3H3,(H,30,31)/t23-/m0/s1

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InChIKey

InChI 1.03DPQJTQJZJNYUEC-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-{1-[(dimethylamino)methyl]-2-hydroxy-8-(hydroxymethyl)-9-oxo-9,11-dihydroindolizino[1,2-b]quinolin-7-yl}-2-hydroxybutanoic acid
OpenEye OEToolkits 1.5.0(2S)-2-[1-(dimethylaminomethyl)-2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-butanoic acid

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PDB entries

Showing all 3 items

PDB-1k4t:
HUMAN DNA TOPOISOMERASE I (70 KDA) IN COMPLEX WITH THE POISON TOPOTECAN AND COVALENT COMPLEX WITH A 22 BASE PAIR DNA DUPLEX

PDB-1rr8:
Structural Mechanisms of Camptothecin Resistance by Mutations in Human Topoisomerase I

PDB-1rrj:
Structural Mechanisms of Camptothecin Resistance by Mutations in Human Topoisomerase I

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