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BioLiP

PDB CCD ID: 247
Number of entries in BioLiP: 4
Chemical formula: C9 H9 F2 N O3
InChI: InChI=1S/C9H9F2NO3/c10-9(11,8(14)15)7(12)5-1-3-6(13)4-2-5/h1-4,7,13H,12H2,(H,14,15)/t7-/m1/s1
InChIKey: GYPNQHABJBHUCN-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(C(C(=O)O)(F)F)N)O
CACTVS 3.341N[CH](c1ccc(O)cc1)C(F)(F)C(O)=O
CACTVS 3.341N[C@H](c1ccc(O)cc1)C(F)(F)C(O)=O
ACDLabs 10.04O=C(O)C(F)(F)C(N)c1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@H](C(C(=O)O)(F)F)N)O
Name:(3R)-3-amino-2,2-difluoro-3-(4-hydroxyphenyl)propanoic acid
ChEMBL: CHEMBL255507
ZINC: ZINC000029044115
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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