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BioLiP

PDB CCD ID: 7K4
Number of entries in BioLiP: 1
Chemical formula: C20 H19 F N2 O2
InChI: InChI=1S/C20H19FN2O2/c1-20(16-5-3-2-4-6-16)12-19(24)23(14-20)9-10-25-17-7-8-18(21)15(11-17)13-22/h2-8,11H,9-10,12,14H2,1H3/t20-/m1/s1
InChIKey: WMVNTKWNIVSPIC-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)c3ccccc3
OpenEye OEToolkits 2.0.6C[C@]1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)c3ccccc3
CACTVS 3.385C[C@@]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3
CACTVS 3.385C[C]1(CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1)c3ccccc3
Name:2-fluoranyl-5-[2-[(4~{S})-4-methyl-2-oxidanylidene-4-phenyl-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile
ChEMBL: CHEMBL3983270
ZINC: ZINC000584905465
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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