BioLiP

PDB

BioLiP

PDB CCD ID:

CW9

Number of entries in BioLiP:

Chemical formula:

C21 H28 Br N5 O4

InChI:

InChI=1S/C21H28BrN5O4/c1-13-18(19-16(30-5)11-15(22)12-17(19)31-6)20-23-14(2)24-21(27(20)25-13)26(7-9-28-3)8-10-29-4/h11-12H,7-10H2,1-6H3

InChIKey:

HRAPPNKLKGTORN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCN(CCOC)c1nc(C)nc2n1nc(C)c2c3c(OC)cc(Br)cc3OC
OpenEye OEToolkits 2.0.7	Cc1c(c2nc(nc(n2n1)N(CCOC)CCOC)C)c3c(cc(cc3OC)Br)OC

Name:

8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N},~{N}-bis(2-methoxyethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine

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).