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BioLiP

PDB CCD ID: 05O
Number of entries in BioLiP: 0
Chemical formula: C10 H10 F3 N O3
InChI: InChI=1S/C10H10F3NO3/c11-10(12,13)17-7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1
InChIKey: YZXUCQCJZKJMIR-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C[C@@H](C(=O)O)N)OC(F)(F)F
CACTVS 3.385N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(O)=O
CACTVS 3.385N[CH](Cc1ccc(OC(F)(F)F)cc1)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(C(=O)O)N)OC(F)(F)F
ACDLabs 12.01FC(F)(F)Oc1ccc(cc1)CC(N)C(=O)O
Name:(2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanal
ZINC: ZINC000000128264
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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