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BioLiP

PDB CCD ID: O0G
Number of entries in BioLiP: 1
Chemical formula: C8 H10 Cl F N2 O
InChI: InChI=1S/C8H10ClFN2O/c1-5(4-13)12-8-7(10)2-6(9)3-11-8/h2-3,5,13H,4H2,1H3,(H,11,12)/t5-/m0/s1
InChIKey: FDEYPUQCROENJQ-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(CO)Nc1c(cc(cn1)Cl)F
OpenEye OEToolkits 2.0.6C[C@@H](CO)Nc1c(cc(cn1)Cl)F
CACTVS 3.385C[CH](CO)Nc1ncc(Cl)cc1F
CACTVS 3.385C[C@@H](CO)Nc1ncc(Cl)cc1F
ACDLabs 12.01n1c(c(cc(c1)Cl)F)NC(C)CO
Name:(2S)-2-[(5-chloro-3-fluoropyridin-2-yl)amino]propan-1-ol
ZINC: ZINC000086710270
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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