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0HK : Summary

Code

0HK

One-letter code

X

Molecule name

(1R,2R,4S,5S,7S)-7-{[hydroxy(dithiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane

Synonyms

Tiotropium

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2R,4S,5S,7S)-7-{[hydroxy(dithiophen-2-yl)acetyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane

Formula

C19 H22 N O4 S2

Formal charge

1

Molecular weight

392.512 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC3CC1[N+](C)(C)C(C2OC12)C3)C(O)(c4sccc4)c5sccc5
SMILES CACTVS 3.370 C[N+]1(C)[CH]2CC(C[CH]1[CH]3O[CH]23)OC(=O)C(O)(c4sccc4)c5sccc5
SMILES OpenEye OEToolkits 1.7.6 C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(c4cccs4)(c5cccs5)O)C
Canonical SMILES CACTVS 3.370 C[N+]1(C)[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)C(O)(c4sccc4)c5sccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(c4cccs4)(c5cccs5)O)C

IUPAC InChI

InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+

IUPAC InChI key

LERNTVKEWCAPOY-DZZGSBJMSA-N
0HK

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-18

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned