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BioLiP

PDB CCD ID: TIM
Number of entries in BioLiP: 3
Chemical formula: C13 H24 N4 O3 S
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
InChIKey: BLJRIMJGRPQVNF-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)NC[C@@H](COc1c(nsn1)N2CCOCC2)O
CACTVS 3.341CC(C)(C)NC[C@H](O)COc1nsnc1N2CCOCC2
ACDLabs 10.04OC(COc1nsnc1N2CCOCC2)CNC(C)(C)C
CACTVS 3.341CC(C)(C)NC[CH](O)COc1nsnc1N2CCOCC2
OpenEye OEToolkits 1.5.0CC(C)(C)NCC(COc1c(nsn1)N2CCOCC2)O
Name:(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol;
Timolol maleate
ChEMBL: CHEMBL499
DrugBank: DB00373
ZINC: ZINC000000002176
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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