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BioLiP

PDB CCD ID: 24P
Number of entries in BioLiP: 1
Chemical formula: C18 H21 N O
InChI: InChI=1S/C18H21NO/c1-2-5-15(6-3-1)13-16-8-10-18(11-9-16)20-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19H,4,7,12-14H2/t17-/m1/s1
InChIKey: NXNMORHGFGYRDN-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C1CN[CH](C1)COc2ccc(Cc3ccccc3)cc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)Cc2ccc(cc2)OC[C@H]3CCCN3
OpenEye OEToolkits 1.5.0c1ccc(cc1)Cc2ccc(cc2)OCC3CCCN3
ACDLabs 10.04O(c1ccc(cc1)Cc2ccccc2)CC3NCCC3
CACTVS 3.341C1CN[C@H](C1)COc2ccc(Cc3ccccc3)cc2
Name:(2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine
ChEMBL: CHEMBL571091
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).
  • 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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