BioLiP

PDB

BioLiP

PDB CCD ID:

E3Q

Number of entries in BioLiP:

Chemical formula:

C27 H34 N2 O4

InChI:

InChI=1S/C27H34N2O4/c1-27(2)25(28-29(26(27)30)21-12-7-5-6-8-13-21)19-15-16-23(32-4)24(17-19)33-18-20-11-9-10-14-22(20)31-3/h9-11,14-17,21H,5-8,12-13,18H2,1-4H3

InChIKey:

KQFIOHKLWWEPIB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCCCCC4)C(=O)C3(C)C
OpenEye OEToolkits 2.0.6	CC1(C(=NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCc4ccccc4OC)OC)C

Name:

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