Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

0JS

Summary
Name:8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N}-butyl-~{N}-(cyclopropylmethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine
Formula:C23 H30 Br N5 O2
Formal charge:0
Formula weight:488.421 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.78-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N}-butyl-~{N}-(cyclopropylmethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C23H30BrN5O2/c1-6-7-10-28(13-16-8-9-16)23-26-15(3)25-22-20(14(2)27-29(22)23)21-18(30-4)11-17(24)12-19(21)31-5/h11-12,16H,6-10,13H2,1-5H3
InChIKeyInChI1.03OJLXBYHGJDKGTD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCCCN(CC1CC1)c2nc(C)nc3n2nc(C)c3c4c(OC)cc(Br)cc4OC
SMILESCACTVS3.385CCCCN(CC1CC1)c2nc(C)nc3n2nc(C)c3c4c(OC)cc(Br)cc4OC
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCCN(CC1CC1)c2nc(nc3n2nc(c3c4c(cc(cc4OC)Br)OC)C)C
SMILESOpenEye OEToolkits2.0.7CCCCN(CC1CC1)c2nc(nc3n2nc(c3c4c(cc(cc4OC)Br)OC)C)C

221051

PDB entries from 2024-06-12

PDB statisticsPDBj update infoContact PDBjnumon