data_6LV # _chem_comp.id 6LV _chem_comp.name "5-(3,5-dimethoxybenzyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-03 _chem_comp.pdbx_modified_date 2014-07-03 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 335.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6LV _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4CWN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 6LV N1 N1 N 0 1 N N N -2.182 11.851 24.134 5.247 2.940 0.002 N1 6LV 1 6LV C2 C2 C 0 1 Y N N -1.103 11.209 24.652 4.216 2.002 0.002 C2 6LV 2 6LV N8 N8 N 0 1 Y N N 0.087 11.215 24.004 2.931 2.285 0.002 N8 6LV 3 6LV N9 N9 N 0 1 Y N N 0.810 10.447 24.905 2.241 1.065 0.001 N9 6LV 4 6LV C4 C4 C 0 1 Y N N 0.096 10.049 25.956 3.201 0.088 -0.000 C4 6LV 5 6LV N3 N3 N 0 1 Y N N -1.166 10.540 25.832 4.378 0.678 -0.005 N3 6LV 6 6LV C10 C10 C 0 1 Y N N 2.101 10.085 24.763 0.922 0.731 0.000 C10 6LV 7 6LV N11 N11 N 0 1 Y N N 2.691 9.331 25.713 0.502 -0.498 0.000 N11 6LV 8 6LV C12 C12 C 0 1 Y N N 1.992 8.916 26.810 1.357 -1.550 -0.001 C12 6LV 9 6LV C13 C13 C 0 1 Y N N 2.611 8.135 27.781 0.896 -2.869 -0.001 C13 6LV 10 6LV C14 C14 C 0 1 Y N N 1.906 7.712 28.907 1.793 -3.899 -0.001 C14 6LV 11 6LV C7 C7 C 0 1 Y N N 0.562 8.064 29.059 3.161 -3.657 -0.001 C7 6LV 12 6LV C6 C6 C 0 1 Y N N -0.072 8.854 28.089 3.642 -2.377 -0.001 C6 6LV 13 6LV C5 C5 C 0 1 Y N N 0.649 9.276 26.969 2.750 -1.307 -0.001 C5 6LV 14 6LV C15 C15 C 0 1 N N N 2.915 10.520 23.573 -0.100 1.839 0.001 C15 6LV 15 6LV C16 C16 C 0 1 Y N N 3.876 11.611 23.977 -1.485 1.245 0.001 C16 6LV 16 6LV C23 C23 C 0 1 Y N N 3.379 12.791 24.523 -2.119 0.972 1.198 C23 6LV 17 6LV C22 C22 C 0 1 Y N N 4.236 13.824 24.899 -3.394 0.426 1.200 C22 6LV 18 6LV O24 O24 O 0 1 N N N 3.687 14.969 25.439 -4.017 0.158 2.378 O24 6LV 19 6LV C25 C25 C 0 1 N N N 4.510 16.050 25.904 -5.329 -0.405 2.305 C25 6LV 20 6LV C21 C21 C 0 1 Y N N 5.612 13.659 24.717 -4.032 0.153 0.000 C21 6LV 21 6LV C18 C18 C 0 1 Y N N 6.111 12.473 24.170 -3.395 0.428 -1.200 C18 6LV 22 6LV C17 C17 C 0 1 Y N N 5.244 11.437 23.798 -2.121 0.979 -1.197 C17 6LV 23 6LV O19 O19 O 0 1 N N N 7.468 12.354 24.000 -4.018 0.162 -2.378 O19 6LV 24 6LV C20 C20 C 0 1 N N N 8.120 11.111 23.733 -5.329 -0.401 -2.305 C20 6LV 25 6LV H11 H11 H 0 1 N N N -1.930 12.280 23.266 5.040 3.887 0.003 H11 6LV 26 6LV H12 H12 H 0 1 N N N -2.919 11.193 23.979 6.170 2.644 0.006 H12 6LV 27 6LV H151 H151 H 0 0 N N N 3.482 9.661 23.185 0.032 2.454 0.891 H151 6LV 28 6LV H152 H152 H 0 0 N N N 2.242 10.899 22.790 0.032 2.455 -0.889 H152 6LV 29 6LV H13 H13 H 0 1 N N N 3.647 7.854 27.661 -0.164 -3.073 0.000 H13 6LV 30 6LV H14 H14 H 0 1 N N N 2.397 7.114 29.660 1.434 -4.918 -0.000 H14 6LV 31 6LV H7 H7 H 0 1 N N N 0.011 7.727 29.925 3.851 -4.488 -0.001 H7 6LV 32 6LV H6 H6 H 0 1 N N N -1.108 9.134 28.207 4.707 -2.197 -0.001 H6 6LV 33 6LV H23 H23 H 0 1 N N N 2.314 12.908 24.657 -1.621 1.185 2.132 H23 6LV 34 6LV H17 H17 H 0 1 N N N 5.631 10.520 23.380 -1.625 1.197 -2.131 H17 6LV 35 6LV H21 H21 H 0 1 N N N 6.291 14.450 25.000 -5.025 -0.273 -0.000 H21 6LV 36 6LV H251 H251 H 0 0 N N N 3.871 16.857 26.293 -5.710 -0.569 3.313 H251 6LV 37 6LV H252 H252 H 0 0 N N N 5.172 15.688 26.705 -5.989 0.281 1.774 H252 6LV 38 6LV H253 H253 H 0 0 N N N 5.117 16.433 25.071 -5.288 -1.355 1.773 H253 6LV 39 6LV H201 H201 H 0 0 N N N 9.203 11.277 23.638 -5.711 -0.564 -3.313 H201 6LV 40 6LV H202 H202 H 0 0 N N N 7.928 10.411 24.560 -5.287 -1.352 -1.774 H202 6LV 41 6LV H203 H203 H 0 0 N N N 7.731 10.687 22.796 -5.989 0.283 -1.773 H203 6LV 42 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 6LV N1 C2 SING N N 1 6LV C2 N8 DOUB Y N 2 6LV C2 N3 SING Y N 3 6LV N8 N9 SING Y N 4 6LV N9 C4 SING Y N 5 6LV N9 C10 SING Y N 6 6LV C4 N3 DOUB Y N 7 6LV C4 C5 SING Y N 8 6LV C10 N11 DOUB Y N 9 6LV C10 C15 SING N N 10 6LV N11 C12 SING Y N 11 6LV C12 C13 SING Y N 12 6LV C12 C5 DOUB Y N 13 6LV C13 C14 DOUB Y N 14 6LV C14 C7 SING Y N 15 6LV C7 C6 DOUB Y N 16 6LV C6 C5 SING Y N 17 6LV C15 C16 SING N N 18 6LV C16 C23 SING Y N 19 6LV C16 C17 DOUB Y N 20 6LV C23 C22 DOUB Y N 21 6LV C22 O24 SING N N 22 6LV C22 C21 SING Y N 23 6LV O24 C25 SING N N 24 6LV C21 C18 DOUB Y N 25 6LV C18 C17 SING Y N 26 6LV C18 O19 SING N N 27 6LV O19 C20 SING N N 28 6LV N1 H11 SING N N 29 6LV N1 H12 SING N N 30 6LV C15 H151 SING N N 31 6LV C15 H152 SING N N 32 6LV C13 H13 SING N N 33 6LV C14 H14 SING N N 34 6LV C7 H7 SING N N 35 6LV C6 H6 SING N N 36 6LV C23 H23 SING N N 37 6LV C17 H17 SING N N 38 6LV C21 H21 SING N N 39 6LV C25 H251 SING N N 40 6LV C25 H252 SING N N 41 6LV C25 H253 SING N N 42 6LV C20 H201 SING N N 43 6LV C20 H202 SING N N 44 6LV C20 H203 SING N N 45 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 6LV SMILES ACDLabs 12.01 "n1c(n3nc(nc3c2c1cccc2)N)Cc4cc(OC)cc(OC)c4" 6LV InChI InChI 1.03 "InChI=1S/C18H17N5O2/c1-24-12-7-11(8-13(10-12)25-2)9-16-20-15-6-4-3-5-14(15)17-21-18(19)22-23(16)17/h3-8,10H,9H2,1-2H3,(H2,19,22)" 6LV InChIKey InChI 1.03 OOUWYRBLMZEUGI-UHFFFAOYSA-N 6LV SMILES_CANONICAL CACTVS 3.385 "COc1cc(Cc2nc3ccccc3c4nc(N)nn24)cc(OC)c1" 6LV SMILES CACTVS 3.385 "COc1cc(Cc2nc3ccccc3c4nc(N)nn24)cc(OC)c1" 6LV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1)OC)Cc2nc3ccccc3c4n2nc(n4)N" 6LV SMILES "OpenEye OEToolkits" 1.7.6 "COc1cc(cc(c1)OC)Cc2nc3ccccc3c4n2nc(n4)N" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 6LV "SYSTEMATIC NAME" ACDLabs 12.01 "5-(3,5-dimethoxybenzyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine" 6LV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[(3,5-dimethoxyphenyl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6LV "Create component" 2014-04-03 EBI 6LV "Initial release" 2014-07-08 RCSB #