SEQ2FUN

BioLiP

PDB CCD ID: HTQ
Number of entries in BioLiP: 15
Chemical formula: C16 H21 N O3
InChI: InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14-,15-/m1/s1
InChIKey: ZTVIKZXZYLEVOL-LXTVHRRPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1C2CCC1CC(C2)OC(=O)C(c3ccccc3)O
OpenEye OEToolkits 1.5.0CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@@H](c3ccccc3)O
CACTVS 3.341CN1[CH]2CC[CH]1CC(C2)OC(=O)[CH](O)c3ccccc3
CACTVS 3.341CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](O)c3ccccc3
ACDLabs 10.04O=C(OC2CC1N(C)C(CC1)C2)C(O)c3ccccc3
Name:HOMOTROPINE;
HYDROXY-PHENYL-ACETIC ACID 8-METHYL-8-AZA-BICYCLO[3.2.1]OCT-3-YL ESTER
DrugBank: DB02161
ZINC: ZINC000101317194
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).