BioLiP

PDB

BioLiP

PDB CCD ID:

T2J

Number of entries in BioLiP:

Chemical formula:

C12 H15 N3 O3

InChI:

InChI=1S/C12H15N3O3/c1-10(16)13-6-8-14(9-7-13)11-4-2-3-5-12(11)15(17)18/h2-5H,6-9H2,1H3

InChIKey:

LEDSXFUCNNKEDB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)N1CCN(CC1)c2ccccc2[N+](=O)[O-]
ACDLabs 12.01	N2(c1ccccc1[N+]([O-])=O)CCN(CC2)C(=O)C
CACTVS 3.385	CC(=O)N1CCN(CC1)c2ccccc2[N+]([O-])=O

Name:

1 1-(4-(2-nitrophenyl)piperazin-1-yl)ethan-1-one

ZINC:

ZINC000004115622

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).