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TIM : Summary
Code
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TIM
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One-letter code
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X
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Molecule name
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(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
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Synonyms
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Timolol maleate
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Systematic names
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Formula
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C13 H24 N4 O3 S
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Formal charge
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0
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Molecular weight
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316.42 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
OC(COc1nsnc1N2CCOCC2)CNC(C)(C)C |
SMILES
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CACTVS |
3.341 |
CC(C)(C)NC[CH](O)COc1nsnc1N2CCOCC2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)(C)NCC(COc1c(nsn1)N2CCOCC2)O |
Canonical SMILES
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CACTVS |
3.341 |
CC(C)(C)NC[C@H](O)COc1nsnc1N2CCOCC2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)(C)NC[C@@H](COc1c(nsn1)N2CCOCC2)O |
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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 |
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wwPDB Information |
Atom count
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45 (21 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2008-05-22
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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