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BioLiP

PDB CCD ID: APL
Number of entries in BioLiP: 1
Chemical formula: C12 H14 F3 N O3
InChI: InChI=1S/C12H14F3NO3/c1-8(17)16-10(11(18,19)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10,18-19H,7H2,1H3,(H,16,17)/t10-/m0/s1
InChIKey: NETPVFJEHOGNPJ-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccccc1)C(C(F)(F)F)(O)O
CACTVS 3.341CC(=O)N[C@@H](Cc1ccccc1)C(O)(O)C(F)(F)F
CACTVS 3.341CC(=O)N[CH](Cc1ccccc1)C(O)(O)C(F)(F)F
ACDLabs 10.04FC(F)(F)C(O)(O)C(NC(=O)C)Cc1ccccc1
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccccc1)C(C(F)(F)F)(O)O
Name:N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETAMIDE
DrugBank: DB07383
ZINC: ZINC000002047038
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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