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BioLiP

PDB CCD ID: TB4
Number of entries in BioLiP: 1
Chemical formula: C18 H19 F N2 O2
InChI: InChI=1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/t16-,17+/m1/s1
InChIKey: JESCETIFNOFKEU-SJORKVTESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)[CH]1CC[CH](N1)c2ccc(OCc3ccccc3F)cc2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)COc2ccc(cc2)[C@H]3CC[C@H](N3)C(=O)N)F
CACTVS 3.385NC(=O)[C@@H]1CC[C@@H](N1)c2ccc(OCc3ccccc3F)cc2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)COc2ccc(cc2)C3CCC(N3)C(=O)N)F
Name:Vixotrigine;
(2~{S},5~{R})-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide
ChEMBL: CHEMBL3544913
DrugBank: DB11706
ZINC: ZINC000034892269
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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