BioLiP

PDB

BioLiP

PDB CCD ID:

A1IL1

Number of entries in BioLiP:

Chemical formula:

C9 H10 F3 N3 O2

InChI:

InChI=1S/C9H10F3N3O2/c10-9(11,12)6-1-2-7(14-4-3-13)8(5-6)15(16)17/h1-2,5,14H,3-4,13H2

InChIKey:

ZKBIYCKAMFKCNV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C(F)(F)F)N(=O)=O)NCCN
CACTVS 3.385	NCCNc1ccc(cc1[N](=O)=O)C(F)(F)F

Name:

~{N}'-[2-nitro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine

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).