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BioLiP

PDB CCD ID: D3Q
Number of entries in BioLiP: 2
Chemical formula: C18 H21 N O
InChI: InChI=1S/C18H21NO/c1-20-16-10-5-9-15(13-16)18(17-11-6-12-19-17)14-7-3-2-4-8-14/h2-5,7-10,13,17-19H,6,11-12H2,1H3/t17-,18-/m1/s1
InChIKey: JABPEOHMWOYYAX-QZTJIDSGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(c1)[C@H]([C@H]2CCCN2)c3ccccc3
OpenEye OEToolkits 2.0.6COc1cccc(c1)C(c2ccccc2)C3CCCN3
CACTVS 3.385COc1cccc(c1)[CH]([CH]2CCCN2)c3ccccc3
OpenEye OEToolkits 2.0.6COc1cccc(c1)[C@@H](c2ccccc2)[C@H]3CCCN3
Name:(2~{R})-2-[(~{R})-(3-methoxyphenyl)-phenyl-methyl]pyrrolidine
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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