BioLiP

PDB

BioLiP

PDB CCD ID:

ZOK

Number of entries in BioLiP:

Chemical formula:

C13 H16 F3 N3 O3

InChI:

InChI=1S/C13H16F3N3O3/c1-9-7-18(11(20)10-3-2-6-22-10)4-5-19(9)12(21)17-8-13(14,15)16/h2-3,6,9H,4-5,7-8H2,1H3,(H,17,21)/t9-/m0/s1

InChIKey:

ZYLVNONXIHUQRE-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H]1CN(CCN1C(=O)NCC(F)(F)F)C(=O)c2occc2
OpenEye OEToolkits 2.0.7	C[C@@H]1CN(CCN1C(=O)NCC(F)(F)F)C(=O)c2ccco2
CACTVS 3.385	C[CH]1CN(CCN1C(=O)NCC(F)(F)F)C(=O)c2occc2
OpenEye OEToolkits 2.0.7	CC1CN(CCN1C(=O)NCC(F)(F)F)C(=O)c2ccco2
ACDLabs 12.01	O=C(N1CCN(C(=O)NCC(F)(F)F)C(C)C1)c1ccco1

Name:

(2S)-4-(furan-2-carbonyl)-2-methyl-N-(2,2,2-trifluoroethyl)piperazine-1-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).