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BioLiP

PDB CCD ID: 27P
Number of entries in BioLiP: 1
Chemical formula: C19 H23 N O
InChI: InChI=1S/C19H23NO/c1-2-6-17(7-3-1)16-18-8-10-19(11-9-18)21-15-14-20-12-4-5-13-20/h1-3,6-11H,4-5,12-16H2
InChIKey: JQTXWEHBUDESJC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O(c1ccc(cc1)Cc2ccccc2)CCN3CCCC3
OpenEye OEToolkits 1.5.0c1ccc(cc1)Cc2ccc(cc2)OCCN3CCCC3
CACTVS 3.341C1CCN(C1)CCOc2ccc(Cc3ccccc3)cc2
Name:1-[2-(4-benzylphenoxy)ethyl]pyrrolidine
ChEMBL: CHEMBL14608
ZINC: ZINC000006096674
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)(download the PDF file).
  • 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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