SEQ2FUN

BioLiP

PDB CCD ID: 0HK
Number of entries in BioLiP: 11
Chemical formula: C19 H22 N O4 S2
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+
InChIKey: LERNTVKEWCAPOY-DZZGSBJMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(c4cccs4)(c5cccs5)O)C
OpenEye OEToolkits 1.7.6C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(c4cccs4)(c5cccs5)O)C
ACDLabs 12.01O=C(OC3CC1[N+](C)(C)C(C2OC12)C3)C(O)(c4sccc4)c5sccc5
CACTVS 3.370C[N+]1(C)[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)C(O)(c4sccc4)c5sccc5
CACTVS 3.370C[N+]1(C)[CH]2CC(C[CH]1[CH]3O[CH]23)OC(=O)C(O)(c4sccc4)c5sccc5
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;
Tiotropium
ChEMBL: CHEMBL1900528
DrugBank: DB01409
ZINC: ZINC000100008319
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).