BioLiP

PDB

BioLiP

PDB CCD ID:

APL

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=O)N[C@@H](Cc1ccccc1)C(C(F)(F)F)(O)O
CACTVS 3.341	CC(=O)N[C@@H](Cc1ccccc1)C(O)(O)C(F)(F)F
CACTVS 3.341	CC(=O)N[CH](Cc1ccccc1)C(O)(O)C(F)(F)F
ACDLabs 10.04	FC(F)(F)C(O)(O)C(NC(=O)C)Cc1ccccc1
OpenEye OEToolkits 1.5.0	CC(=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, Lydia 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).