BioLiP

PDB

BioLiP

PDB CCD ID:

H6W

Number of entries in BioLiP:

Chemical formula:

C18 H21 N5 O2

InChI:

InChI=1S/C18H21N5O2/c1-22(2)8-3-7-19-17-6-9-23-18(21-17)14(11-20-23)13-4-5-15-16(10-13)25-12-24-15/h4-6,9-11H,3,7-8,12H2,1-2H3,(H,19,21)

InChIKey:

DQYRQFLRDJTHQM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN(C)CCCNc1ccn2c(n1)c(cn2)c3ccc4c(c3)OCO4
CACTVS 3.385	CN(C)CCCNc1ccn2ncc(c3ccc4OCOc4c3)c2n1

Name:

~{N}-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine

ChEMBL:

CHEMBL4561280

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).