BioLiP

PDB

BioLiP

PDB CCD ID:

A1L6W

Number of entries in BioLiP:

Chemical formula:

C16 H16 F3 N3 O3

InChI:

InChI=1S/C16H16F3N3O3/c17-16(18,19)12-4-1-11(2-5-12)3-6-13(23)21-9-15(25)22-8-7-20-14(24)10-22/h1-6H,7-10H2,(H,20,24)(H,21,23)/b6-3+

InChIKey:

SQCPJGHMDVTIRR-ZZXKWVIFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1/C=C/C(=O)NCC(=O)N2CCNC(=O)C2)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1ccc(C=CC(=O)NCC(=O)N2CCNC(=O)C2)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1C=CC(=O)NCC(=O)N2CCNC(=O)C2)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1ccc(/C=C/C(=O)NCC(=O)N2CCNC(=O)C2)cc1

Name:

(~{E})-~{N}-[2-oxidanylidene-2-(3-oxidanylidenepiperazin-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

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).