BioLiP

PDB

BioLiP

PDB CCD ID:

MLX

Number of entries in BioLiP:

Chemical formula:

C13 H13 Cl F3 N3 O4

InChI:

InChI=1S/C13H13ClF3N3O4/c14-8-11(21)19(7-1-6-18-12(22)13(15,16)17)9-2-4-10(5-3-9)20(23)24/h2-5H,1,6-8H2,(H,18,22)

InChIKey:

RPFLJHUKWQKWPO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	[O-][N+](=O)c1ccc(cc1)N(CCCNC(=O)C(F)(F)F)C(=O)CCl
OpenEye OEToolkits 2.0.7	c1cc(ccc1N(CCCNC(=O)C(F)(F)F)C(=O)CCl)[N+](=O)[O-]
ACDLabs 12.01	FC(F)(F)C(=O)NCCCN(C(=O)CCl)c1ccc(cc1)[N+]([O-])=O

Name:

N-{3-[(2-chloro-acetyl)-(4-nitro-phenyl)-amino]-propyl}-2,2,2-trifluoro-acetamide

ChEMBL:

CHEMBL1502738

ZINC:

ZINC000004981065

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).