BioLiP

PDB

BioLiP

PDB CCD ID:

A1BPU

Number of entries in BioLiP:

Chemical formula:

C15 H17 F3 N2 O3

InChI:

InChI=1S/C15H17F3N2O3/c1-23-12-5-3-2-4-9(12)6-13(21)20-7-10(14(19)22)11(8-20)15(16,17)18/h2-5,10-11H,6-8H2,1H3,(H2,19,22)/t10-,11+/m1/s1

InChIKey:

WDWZKNJCYBSIRL-MNOVXSKESA-N

SMILES:

Software	SMILES
ACDLabs 14.52	FC(F)(F)C1CN(CC1C(N)=O)C(=O)Cc1ccccc1OC
OpenEye OEToolkits 3.1.0.0	COc1ccccc1CC(=O)N2C[C@@H]([C@H](C2)C(F)(F)F)C(=O)N
CACTVS 3.385	COc1ccccc1CC(=O)N2C[CH]([CH](C2)C(F)(F)F)C(N)=O
CACTVS 3.385	COc1ccccc1CC(=O)N2C[C@@H]([C@H](C2)C(F)(F)F)C(N)=O
OpenEye OEToolkits 3.1.0.0	COc1ccccc1CC(=O)N2CC(C(C2)C(F)(F)F)C(=O)N

Name:

(3S,4R)-1-[(2-methoxyphenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide

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).