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 
# 
