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BioLiP

PDB CCD ID: 8OC
Number of entries in BioLiP: 1
Chemical formula: C26 H26 F N O5 S
InChI: InChI=1S/C26H26FNO5S/c1-33-22-11-5-19(6-12-22)16-28-17-24(29)26(25(28)30,15-18-3-9-21(27)10-4-18)20-7-13-23(14-8-20)34(2,31)32/h3-14,24,29H,15-17H2,1-2H3/t24-,26+/m0/s1
InChIKey: FNYFCMKBTSFCJY-AZGAKELHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CN2CC(C(C2=O)(Cc3ccc(cc3)F)c4ccc(cc4)S(=O)(=O)C)O
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CN2CC([C@@](C2=O)(Cc3ccc(cc3)F)c4ccc(cc4)S(=O)(=O)C)O
CACTVS 3.385COc1ccc(CN2C[C@H](O)[C@](Cc3ccc(F)cc3)(C2=O)c4ccc(cc4)[S](C)(=O)=O)cc1
CACTVS 3.385COc1ccc(CN2C[CH](O)[C](Cc3ccc(F)cc3)(C2=O)c4ccc(cc4)[S](C)(=O)=O)cc1
Name:(3R,4R)-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-4-oxidanyl-pyrrolidin-2-one
ChEMBL: CHEMBL5202105
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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