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BioLiP

PDB CCD ID: W8T
Number of entries in BioLiP: 1
Chemical formula: C18 H19 N O3
InChI: InChI=1S/C18H19NO3/c20-18(21)16-11-12-19(14-7-3-1-4-8-14)17(16)13-22-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,20,21)/t16-,17-/m0/s1
InChIKey: ZUZAMWXPEJPXLO-IRXDYDNUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)N2CCC(C2COc3ccccc3)C(=O)O
CACTVS 3.385OC(=O)[C@H]1CCN([C@H]1COc2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)N2CC[C@@H]([C@@H]2COc3ccccc3)C(=O)O
ACDLabs 12.01O=C(O)C1CCN(c2ccccc2)C1COc1ccccc1
CACTVS 3.385OC(=O)[CH]1CCN([CH]1COc2ccccc2)c3ccccc3
Name:(2R,3S)-2-(phenoxymethyl)-1-phenylpyrrolidine-3-carboxylic acid
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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