Chemical Components in the PDB

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TIM : Summary

Code

TIM

One-letter code

X

Molecule name

(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol

Synonyms

Timolol maleate

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
OpenEye OEToolkits 1.5.0 (2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol

Formula

C13 H24 N4 O3 S

Formal charge

0

Molecular weight

316.42 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC(COc1nsnc1N2CCOCC2)CNC(C)(C)C
SMILES CACTVS 3.341 CC(C)(C)NC[CH](O)COc1nsnc1N2CCOCC2
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)NCC(COc1c(nsn1)N2CCOCC2)O
Canonical SMILES CACTVS 3.341 CC(C)(C)NC[C@H](O)COc1nsnc1N2CCOCC2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)NC[C@@H](COc1c(nsn1)N2CCOCC2)O

IUPAC InChI

InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1

IUPAC InChI key

BLJRIMJGRPQVNF-JTQLQIEISA-N
TIM

wwPDB Information

Atom count

45 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned