BioLiP

PDB

BioLiP

PDB CCD ID:

OJN

Number of entries in BioLiP:

Chemical formula:

C29 H33 N5 O2 S

InChI:

InChI=1S/C29H33N5O2S/c1-36-27-12-9-21(23-5-3-4-6-24(23)27)18-33-15-13-26-25(19-33)28(32-34(26)16-14-30)29(35)31-17-20-7-10-22(37-2)11-8-20/h3-12H,13-19,30H2,1-2H3,(H,31,35)

InChIKey:

STRRFWBWQPHLDR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCN)C(=O)NCc5ccc(cc5)SC)C3
CACTVS 3.385	COc1ccc(CN2CCc3n(CCN)nc(C(=O)NCc4ccc(SC)cc4)c3C2)c5ccccc15

Name:

1-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide;
1-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide

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).