SEQ2FUN

BioLiP

PDB CCD ID: 3C0
Number of entries in BioLiP: 5
Chemical formula: C18 H24 N O4
InChI: InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1
InChIKey: LZCOQTDXKCNBEE-IKIFYQGPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)c4ccccc4)C
OpenEye OEToolkits 1.9.2C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4)C
CACTVS 3.385C[N+]1(C)[CH]2CC(C[CH]1[CH]3O[CH]23)OC(=O)[CH](CO)c4ccccc4
CACTVS 3.385C[N+]1(C)[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4
ACDLabs 12.01O=C(OC1CC2[N+](C(C1)C3OC23)(C)C)C(c4ccccc4)CO
Name:N-methyl scopolamine;
(1R,2R,4S,5S,7s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane
ChEMBL: CHEMBL376897
DrugBank: DB11315
ZINC: ZINC000100047524
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).