BioLiP

PDB

BioLiP

PDB CCD ID:

9QL

Number of entries in BioLiP:

Chemical formula:

C22 H22 N4 O4

InChI:

InChI=1S/C22H22N4O4/c1-24-22(28)19(20(23-24)15-8-4-2-5-9-15)21(27)17-11-10-16(14-18(17)26(29)30)25-12-6-3-7-13-25/h2,4-5,8-11,14,23H,3,6-7,12-13H2,1H3

InChIKey:

LNOSWNGMJQWZSZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C(=O)C(=C(N1)c2ccccc2)C(=O)c3ccc(cc3[N+](=O)[O-])N4CCCCC4
CACTVS 3.385	CN1NC(=C(C1=O)C(=O)c2ccc(cc2[N+]([O-])=O)N3CCCCC3)c4ccccc4

Name:

2-methyl-4-(2-nitro-4-piperidin-1-yl-phenyl)carbonyl-5-phenyl-1H-pyrazol-3-one

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).