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BioLiP

PDB CCD ID: 77T
Number of entries in BioLiP: 1
Chemical formula: C14 H17 F N2 O
InChI: InChI=1S/C14H17FN2O/c1-9-12(5-4-11(8-16)13(9)15)17-7-6-14(3,18)10(17)2/h4-5,10,18H,6-7H2,1-3H3/t10-,14-/m0/s1
InChIKey: OAXYYUPBCKQHBM-HZMBPMFUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(ccc(c1F)C#N)N2CC[C@]([C@@H]2C)(C)O
CACTVS 3.385C[CH]1N(CC[C]1(C)O)c2ccc(C#N)c(F)c2C
ACDLabs 12.01C1CC(C)(C(C)N1c2c(c(c(cc2)C#N)F)C)O
CACTVS 3.385C[C@@H]1N(CC[C@]1(C)O)c2ccc(C#N)c(F)c2C
OpenEye OEToolkits 2.0.6Cc1c(ccc(c1F)C#N)N2CCC(C2C)(C)O
Name:2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile
ChEMBL: CHEMBL4092535
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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