BioLiP

PDB

BioLiP

PDB CCD ID:

A1BOW

Number of entries in BioLiP:

Chemical formula:

C15 H18 F2 N2 O3

InChI:

InChI=1S/C15H18F2N2O3/c1-22-12-5-3-2-4-10(12)6-13(20)19-8-11(14(18)21)7-15(16,17)9-19/h2-5,11H,6-9H2,1H3,(H2,18,21)/t11-/m0/s1

InChIKey:

DUWCUXLXYUMFLN-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	COc1ccccc1CC(=O)N2CC(CC(C2)(F)F)C(=O)N
OpenEye OEToolkits 3.1.0.0	COc1ccccc1CC(=O)N2C[C@H](CC(C2)(F)F)C(=O)N
CACTVS 3.385	COc1ccccc1CC(=O)N2C[C@H](CC(F)(F)C2)C(N)=O
ACDLabs 14.52	FC1(F)CC(CN(C1)C(=O)Cc1ccccc1OC)C(N)=O
CACTVS 3.385	COc1ccccc1CC(=O)N2C[CH](CC(F)(F)C2)C(N)=O

Name:

(3S)-5,5-difluoro-1-[(2-methoxyphenyl)acetyl]piperidine-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).