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BioLiP

PDB CCD ID: WGA
Number of entries in BioLiP: 0
Chemical formula: C11 H15 F N2 O
InChI: InChI=1S/C11H15FN2O/c1-11(2)7-14(6-9(11)15)10-8(12)4-3-5-13-10/h3-5,9,15H,6-7H2,1-2H3/t9-/m1/s1
InChIKey: UEGVWHVSUHDHHI-SECBINFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)CN(C[C@H]1O)c2ncccc2F
ACDLabs 12.01c2ccnc(N1CC(C(C)(C1)C)O)c2F
OpenEye OEToolkits 2.0.7CC1(CN(CC1O)c2c(cccn2)F)C
OpenEye OEToolkits 2.0.7CC1(CN(C[C@H]1O)c2c(cccn2)F)C
CACTVS 3.385CC1(C)CN(C[CH]1O)c2ncccc2F
Name:(3S)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol
ZINC: ZINC000279562157
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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