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BioLiP Library

PDB CCD ID: A1AQE
Number of entries in BioLiP: 1
Chemical formula: C13 H16 F N O2
InChI: InChI=1S/C13H16FNO2/c1-17-12(16)13(6-7-15-9-13)8-10-2-4-11(14)5-3-10/h2-5,15H,6-9H2,1H3/t13-/m0/s1
InChIKey: WYCCPDWBKLUXRN-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)C1(CCNC1)Cc2ccc(cc2)F
CACTVS 3.385COC(=O)[C]1(CCNC1)Cc2ccc(F)cc2
ACDLabs 12.01O=C(OC)C1(Cc2ccc(F)cc2)CCNC1
CACTVS 3.385COC(=O)[C@@]1(CCNC1)Cc2ccc(F)cc2
OpenEye OEToolkits 2.0.7COC(=O)[C@@]1(CCNC1)Cc2ccc(cc2)F
Name:methyl (3R)-3-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxylate
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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