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BioLiP

PDB CCD ID: 296
Number of entries in BioLiP: 3
Chemical formula: C10 H11 F2 N O3
InChI: InChI=1S/C10H11F2NO3/c1-16-7-4-2-6(3-5-7)8(13)10(11,12)9(14)15/h2-5,8H,13H2,1H3,(H,14,15)/t8-/m1/s1
InChIKey: LSCGPDBHPYAPAB-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1)[C@@H](N)C(F)(F)C(O)=O
OpenEye OEToolkits 1.5.0COc1ccc(cc1)[C@H](C(C(=O)O)(F)F)N
ACDLabs 10.04O=C(O)C(F)(F)C(c1ccc(OC)cc1)N
OpenEye OEToolkits 1.5.0COc1ccc(cc1)C(C(C(=O)O)(F)F)N
CACTVS 3.341COc1ccc(cc1)[CH](N)C(F)(F)C(O)=O
Name:(3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic acid
ChEMBL: CHEMBL255510
ZINC: ZINC000016052537
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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