Chemical Components in the PDB

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DM6 : Summary

Code

DM6

One-letter code

X

Molecule name

4'-EPIDOXORUBICIN

Synonyms

4'-EPIADRIAMYCIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-ammonio-2,3,6-trideoxy-alpha-L-arabino-hexopyranoside
OpenEye OEToolkits 1.5.0 [(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyethanoyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]azanium

Formula

C27 H30 N O11

Formal charge

1

Molecular weight

544.527 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)CO)CC5OC4OC(C(O)C(C4)[NH3+])C
SMILES CACTVS 3.341 COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH]5C[CH]([NH3+])[CH](O)[CH](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
SMILES OpenEye OEToolkits 1.5.0 CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)[NH3+])O
Canonical SMILES CACTVS 3.341 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)[NH3+])O

IUPAC InChI

InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22-,27-/m0/s1

IUPAC InChI key

AOJJSUZBOXZQNB-VTZDEGQISA-O
DM6

wwPDB Information

Atom count

69 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned