SEQ2FUN

BioLiP

PDB CCD ID: A1CIW
Number of entries in BioLiP: 1
Chemical formula: C28 H30 N2 O2
InChI: InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)C([CH]1CCN(CCc2ccc3OCCc3c2)C1)(c4ccccc4)c5ccccc5
CACTVS 3.385NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c4ccccc4)c5ccccc5
ACDLabs 14.52NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(C1)CCc1cc2CCOc2cc1
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C(c2ccccc2)(C3CCN(C3)CCc4ccc5c(c4)CCO5)C(=O)N
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)C(c2ccccc2)([C@@H]3CCN(C3)CCc4ccc5c(c4)CCO5)C(=O)N
Name:darifenacin;
2-{(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl}-2,2-diphenylacetamide
ChEMBL: CHEMBL1346
DrugBank: DB00496
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).