Chemical Components in the PDB

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TTG : Summary

Code

TTG

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
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

Formula

C23 H25 N3 O6

Formal charge

0

Molecular weight

439.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(O)(C=4C=C3c2nc1ccc(O)c(c1cc2CN3C(=O)C=4CO)CN(C)C)CC
SMILES CACTVS 3.341 CC[C](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(CN(C)C)c(O)ccc4nc3C2=C1
SMILES OpenEye OEToolkits 1.5.0 CCC(C1=C(C(=O)N2Cc3cc4c(ccc(c4CN(C)C)O)nc3C2=C1)CO)(C(=O)O)O
Canonical SMILES CACTVS 3.341 CC[C@@](O)(C(O)=O)C1=C(CO)C(=O)N2Cc3cc4c(CN(C)C)c(O)ccc4nc3C2=C1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC[C@](C1=C(C(=O)N2Cc3cc4c(ccc(c4CN(C)C)O)nc3C2=C1)CO)(C(=O)O)O

IUPAC InChI

InChI=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

IUPAC InChI key

DPQJTQJZJNYUEC-QHCPKHFHSA-N
TTG

wwPDB Information

Atom count

57 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-01-15

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned