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BioLiP

PDB CCD ID: 8IT
Number of entries in BioLiP: 2
Chemical formula: C14 H13 F N2 O2
InChI: InChI=1S/C14H13FN2O2/c1-2-11(14(18)19)9-3-4-12(13(15)5-9)10-6-16-8-17-7-10/h3-8,11H,2H2,1H3,(H,18,19)/t11-/m1/s1
InChIKey: LKTIRPQROJRUNF-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(c1ccc(c(c1)F)c2cncnc2)C(=O)O
CACTVS 3.385CC[CH](C(O)=O)c1ccc(c(F)c1)c2cncnc2
CACTVS 3.385CC[C@@H](C(O)=O)c1ccc(c(F)c1)c2cncnc2
OpenEye OEToolkits 2.0.7CC[C@H](c1ccc(c(c1)F)c2cncnc2)C(=O)O
Name:(2~{R})-2-(3-fluoranyl-4-pyrimidin-5-yl-phenyl)butanoic acid
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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