Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

51A

Summary
Name:N-[5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
Formula:C21 H17 F N6 O2
Formal charge:0
Formula weight:404.397 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7~{N}-[5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C21H17FN6O2/c22-16-6-7-18-14(8-9-30-18)15(16)10-23-21-24-11-17(19-27-25-12-28(19)21)26-20(29)13-4-2-1-3-5-13/h1-7,11-12H,8-10H2,(H,23,24)(H,26,29)
InChIKeyInChI1.03HNOVSELXQVAOAN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1ccc2OCCc2c1CNc3ncc(NC(=O)c4ccccc4)c5nncn35
SMILESCACTVS3.385Fc1ccc2OCCc2c1CNc3ncc(NC(=O)c4ccccc4)c5nncn35
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)C(=O)Nc2cnc(n3c2nnc3)NCc4c(ccc5c4CCO5)F
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)C(=O)Nc2cnc(n3c2nnc3)NCc4c(ccc5c4CCO5)F

220472

PDB entries from 2024-05-29

PDB statisticsPDBj update infoContact PDBjnumon