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BioLiP

PDB CCD ID: 1Q2
Number of entries in BioLiP: 6
Chemical formula: C12 H14 F N O3
InChI: InChI=1S/C12H14FNO3/c1-7(15)4-9(16)6-11(14)8-2-3-12(17)10(13)5-8/h2-3,5,9,14,16-17H,4,6H2,1H3/b14-11-/t9-/m0/s1
InChIKey: DBWKEXPZAPNKOY-ZQQXWWNKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C(/C[C@H](CC(=O)C)O)\c1ccc(c(c1)F)O
CACTVS 3.370CC(=O)C[CH](O)CC(=N)c1ccc(O)c(F)c1
CACTVS 3.370CC(=O)C[C@H](O)CC(=N)c1ccc(O)c(F)c1
OpenEye OEToolkits 1.7.6CC(=O)CC(CC(=N)c1ccc(c(c1)F)O)O
ACDLabs 12.01Fc1cc(C(=[N@H])CC(O)CC(=O)C)ccc1O
Name:(4R,6Z)-6-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-6-iminohexan-2-one
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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