BioLiP

PDB

BioLiP

PDB CCD ID:

R4H

Number of entries in BioLiP:

Chemical formula:

C27 H34 N6 O3

InChI:

InChI=1S/C27H34N6O3/c1-27(2)24(30-33(26(27)34)21-8-6-4-5-7-9-21)20-14-15-22(35-3)23(16-20)36-17-18-10-12-19(13-11-18)25-28-31-32-29-25/h10-16,21,24,30H,4-9,17H2,1-3H3,(H,28,29,31,32)/t24-/m1/s1

InChIKey:

QTPLHRMVDWVYKA-XMMPIXPASA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1OCc2ccc(cc2)c3[nH]nnn3)[C@H]4NN(C5CCCCCC5)C(=O)C4(C)C
OpenEye OEToolkits 2.0.7	CC1(C(NN(C1=O)C2CCCCCC2)c3ccc(c(c3)OCc4ccc(cc4)c5[nH]nnn5)OC)C
CACTVS 3.385	COc1ccc(cc1OCc2ccc(cc2)c3[nH]nnn3)[CH]4NN(C5CCCCCC5)C(=O)C4(C)C

Name:

2-cycloheptyl-5-[4-methoxy-3-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methoxy]phenyl]-4,4-dimethyl-pyrazolidin-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).