Chemical Components in the PDB

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DXT : Summary

Code

DXT

One-letter code

X

Molecule name

(4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLAMINO)-3,5,10,12,12A-PENTAHYDROXY-6-METHYL-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE

Synonyms

DOXYTETRACYCLINE
DOXYCYCLINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
OpenEye OEToolkits 1.5.0 (4S,4aR,5S,5aR,6R,12aS)-4-dimethylamino-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

Formula

C22 H24 N2 O8

Formal charge

0

Molecular weight

444.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3C2=C(O)C1(O)C(=O)C(=C(O)C(N(C)C)C1C(O)C2C(c4cccc(O)c34)C)C(=O)N
SMILES CACTVS 3.341 C[CH]1[CH]2[CH](O)[CH]3[CH](N(C)C)C(=C(C(N)=O)C(=O)[C]3(O)C(=C2C(=O)c4c(O)cccc14)O)O
SMILES OpenEye OEToolkits 1.5.0 CC1c2cccc(c2C(=O)C3=C(C4(C(C(C13)O)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O
Canonical SMILES CACTVS 3.341 C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(N)=O)C(=O)[C@@]3(O)C(=C2C(=O)c4c(O)cccc14)O)O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]1c2cccc(c2C(=O)C3=C([C@]4([C@@H]([C@H]([C@H]13)O)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O

IUPAC InChI

InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1

IUPAC InChI key

JBIWCJUYHHGXTC-AKNGSSGZSA-N
DXT

wwPDB Information

Atom count

56 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-12-27

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned