Chemical Components in the PDB

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TTC : Summary

Code

TTC

One-letter code

X

Molecule name

(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

Systematic names

ProgramVersionName
ACDLabs 10.04 (4S)-10-[(dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione

Formula

C23 H23 N3 O5

Formal charge

0

Molecular weight

421.446 Da

SMILES

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

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
TTC

wwPDB Information

Atom count

54 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2001-12-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned