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BioLiP

PDB CCD ID: 1Q1
Number of entries in BioLiP: 1
Chemical formula: C12 H12 F N O3
InChI: InChI=1S/C12H12FNO3/c1-7(15)4-9-6-11(14-17-9)8-2-3-12(16)10(13)5-8/h2-3,5,9,16H,4,6H2,1H3/t9-/m1/s1
InChIKey: LDIXQWIEGSUIMD-SECBINFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Fc1c(O)ccc(c1)C2=NOC(C2)CC(=O)C
OpenEye OEToolkits 1.7.6CC(=O)CC1CC(=NO1)c2ccc(c(c2)F)O
OpenEye OEToolkits 1.7.6CC(=O)C[C@@H]1CC(=NO1)c2ccc(c(c2)F)O
CACTVS 3.370CC(=O)C[C@@H]1CC(=NO1)c2ccc(O)c(F)c2
CACTVS 3.370CC(=O)C[CH]1CC(=NO1)c2ccc(O)c(F)c2
Name:1-[(5S)-3-(3-fluoro-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-2-one
ZINC: ZINC000098208007
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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