BioLiP

PDB

BioLiP

PDB CCD ID:

QWZ

Number of entries in BioLiP:

Chemical formula:

C28 H36 N2 O4

InChI:

InChI=1S/C28H36N2O4/c1-28(2)26(29-30(27(28)31)22-9-7-5-6-8-10-22)21-13-16-24(33-4)25(19-21)34-18-17-20-11-14-23(32-3)15-12-20/h11-16,19,22H,5-10,17-18H2,1-4H3

InChIKey:

RIACCCXIOWXEOM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCCc4ccc(cc4)OC)OC)C
CACTVS 3.385	COc1ccc(CCOc2cc(ccc2OC)C3=NN(C4CCCCCC4)C(=O)C3(C)C)cc1

Name:

1-cycloheptyl-3-{4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl}-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one;
2-cycloheptyl-5-[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]-4,4-dimethyl-pyrazol-3-one

ChEMBL:

CHEMBL2171459

ZINC:

ZINC000095557712

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).