data_6N1
# 
_chem_comp.id                                    6N1 
_chem_comp.name                                  "2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carbohydrazide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H20 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-05-10 
_chem_comp.pdbx_modified_date                    2017-05-19 
_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                        304.348 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6N1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5JT6 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
6N1 C1  C1  C 0 1 Y N N 17.275 17.724 21.661 -4.157 -0.163 -0.005 C1  6N1 1  
6N1 C2  C2  C 0 1 Y N N 16.087 17.110 21.253 -4.396 1.205  -0.192 C2  6N1 2  
6N1 C3  C3  C 0 1 Y N N 15.779 16.966 19.912 -3.359 2.086  -0.255 C3  6N1 3  
6N1 C4  C4  C 0 1 Y N N 16.683 17.451 18.983 -2.041 1.628  -0.131 C4  6N1 4  
6N1 N5  N1  N 0 1 Y N N 18.570 18.470 18.230 -0.417 0.120  0.142  N5  6N1 5  
6N1 C12 C5  C 0 1 Y N N 17.879 18.055 19.366 -1.794 0.256  0.057  C12 6N1 6  
6N1 C13 C6  C 0 1 Y N N 18.189 18.192 20.719 -2.849 -0.634 0.125  C13 6N1 7  
6N1 O   O1  O 0 1 N N N 18.652 18.200 23.540 -5.082 -2.293 0.222  O   6N1 8  
6N1 C   C7  C 0 1 N N N 17.534 17.913 23.120 -5.289 -1.106 0.060  C   6N1 9  
6N1 N1  N2  N 0 1 N N N 16.487 17.758 23.934 -6.552 -0.652 -0.061 N1  6N1 10 
6N1 N   N3  N 0 1 N N N 16.607 17.884 25.332 -7.601 -1.525 -0.000 N   6N1 11 
6N1 C5  C8  C 0 1 Y N N 17.799 18.133 17.211 0.120  1.366  -0.002 C5  6N1 12 
6N1 N2  N4  N 0 1 Y N N 16.663 17.516 17.601 -0.837 2.249  -0.158 N2  6N1 13 
6N1 N3  N5  N 0 1 N N N 18.127 18.413 15.943 1.466  1.654  0.021  N3  6N1 14 
6N1 C6  C9  C 0 1 N N N 17.299 18.104 14.787 2.443  0.578  0.204  C6  6N1 15 
6N1 H1  H1  H 0 1 N N N 15.397 16.742 21.998 -5.410 1.564  -0.288 H1  6N1 16 
6N1 H2  H2  H 0 1 N N N 14.861 16.490 19.600 -3.553 3.138  -0.399 H2  6N1 17 
6N1 H3  H3  H 0 1 N N N 19.459 18.926 18.193 0.073  -0.706 0.273  H3  6N1 18 
6N1 H4  H4  H 0 1 N N N 19.116 18.650 21.029 -2.663 -1.688 0.271  H4  6N1 19 
6N1 H5  H5  H 0 1 N N N 15.592 17.547 23.540 -6.717 0.295  -0.190 H5  6N1 20 
6N1 H6  H6  H 0 1 N N N 15.715 17.733 25.759 -7.580 -2.056 0.858  H6  6N1 21 
6N1 H7  H7  H 0 1 N N N 17.259 17.207 25.673 -8.480 -1.042 -0.106 H7  6N1 22 
6N1 H9  H9  H 0 1 N N N 18.997 17.947 15.782 1.768  2.570  -0.085 H9  6N1 23 
6N1 H10 H10 H 0 1 N N N 16.615 18.964 14.847 2.264  0.083  1.159  H10 6N1 24 
6N1 H11 H11 H 0 1 N N N 18.048 18.285 14.002 2.342  -0.146 -0.605 H11 6N1 25 
6N1 C7  C10 C 0 1 N N N ?      ?      ?      3.856  1.164  0.191  C7  6N1 26 
6N1 N4  N6  N 0 1 N N N ?      ?      ?      4.836  0.084  0.375  N4  6N1 27 
6N1 C9  C11 C 0 1 N N N ?      ?      ?      6.203  0.567  0.132  C9  6N1 28 
6N1 C10 C12 C 0 1 N N N ?      ?      ?      7.194  -0.572 0.392  C10 6N1 29 
6N1 O1  O2  O 0 1 N N N ?      ?      ?      6.858  -1.687 -0.437 O1  6N1 30 
6N1 C14 C14 C 0 1 N N N ?      ?      ?      5.533  -2.183 -0.227 C14 6N1 31 
6N1 C15 C15 C 0 1 N N N ?      ?      ?      4.526  -1.061 -0.493 C15 6N1 32 
6N1 H8  H8  H 0 1 N N N ?      ?      ?      4.036  1.658  -0.764 H8  6N1 33 
6N1 H12 H12 H 0 1 N N N ?      ?      ?      3.957  1.887  1.000  H12 6N1 34 
6N1 H13 H13 H 0 1 N N N ?      ?      ?      6.294  0.899  -0.902 H13 6N1 35 
6N1 H14 H14 H 0 1 N N N ?      ?      ?      6.420  1.398  0.803  H14 6N1 36 
6N1 H15 H15 H 0 1 N N N ?      ?      ?      8.204  -0.235 0.159  H15 6N1 37 
6N1 H16 H16 H 0 1 N N N ?      ?      ?      7.141  -0.868 1.440  H16 6N1 38 
6N1 H17 H17 H 0 1 N N N ?      ?      ?      5.343  -3.013 -0.908 H17 6N1 39 
6N1 H18 H18 H 0 1 N N N ?      ?      ?      5.432  -2.526 0.803  H18 6N1 40 
6N1 H19 H19 H 0 1 N N N ?      ?      ?      3.519  -1.418 -0.279 H19 6N1 41 
6N1 H20 H20 H 0 1 N N N ?      ?      ?      4.590  -0.755 -1.537 H20 6N1 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 
6N1 C6  N3  SING N N 1  
6N1 N3  C5  SING N N 2  
6N1 C5  N2  DOUB Y N 3  
6N1 C5  N5  SING Y N 4  
6N1 N2  C4  SING Y N 5  
6N1 N5  C12 SING Y N 6  
6N1 C4  C12 DOUB Y N 7  
6N1 C4  C3  SING Y N 8  
6N1 C12 C13 SING Y N 9  
6N1 C3  C2  DOUB Y N 10 
6N1 C13 C1  DOUB Y N 11 
6N1 C2  C1  SING Y N 12 
6N1 C1  C   SING N N 13 
6N1 C   O   DOUB N N 14 
6N1 C   N1  SING N N 15 
6N1 N1  N   SING N N 16 
6N1 C2  H1  SING N N 17 
6N1 C3  H2  SING N N 18 
6N1 N5  H3  SING N N 19 
6N1 C13 H4  SING N N 20 
6N1 N1  H5  SING N N 21 
6N1 N   H6  SING N N 22 
6N1 N   H7  SING N N 23 
6N1 N3  H9  SING N N 24 
6N1 C6  H10 SING N N 25 
6N1 C6  H11 SING N N 26 
6N1 C6  C7  SING N N 27 
6N1 C7  N4  SING N N 28 
6N1 N4  C9  SING N N 29 
6N1 C9  C10 SING N N 30 
6N1 C10 O1  SING N N 31 
6N1 O1  C14 SING N N 32 
6N1 C14 C15 SING N N 33 
6N1 C15 N4  SING N N 34 
6N1 C7  H8  SING N N 35 
6N1 C7  H12 SING N N 36 
6N1 C9  H13 SING N N 37 
6N1 C9  H14 SING N N 38 
6N1 C10 H15 SING N N 39 
6N1 C10 H16 SING N N 40 
6N1 C14 H17 SING N N 41 
6N1 C14 H18 SING N N 42 
6N1 C15 H19 SING N N 43 
6N1 C15 H20 SING N N 44 
# 
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 
6N1 SMILES           ACDLabs              12.01 "c3(C(=O)NN)ccc1c(nc(n1)NCCN2CCOCC2)c3"                                                                                          
6N1 InChI            InChI                1.03  "InChI=1S/C14H20N6O2/c15-19-13(21)10-1-2-11-12(9-10)18-14(17-11)16-3-4-20-5-7-22-8-6-20/h1-2,9H,3-8,15H2,(H,19,21)(H2,16,17,18)" 
6N1 InChIKey         InChI                1.03  IGHUHXQGMJQAFS-UHFFFAOYSA-N                                                                                                      
6N1 SMILES_CANONICAL CACTVS               3.385 "NNC(=O)c1ccc2nc(NCCN3CCOCC3)[nH]c2c1"                                                                                           
6N1 SMILES           CACTVS               3.385 "NNC(=O)c1ccc2nc(NCCN3CCOCC3)[nH]c2c1"                                                                                           
6N1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc2c(cc1C(=O)NN)[nH]c(n2)NCCN3CCOCC3"                                                                                         
6N1 SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc2c(cc1C(=O)NN)[nH]c(n2)NCCN3CCOCC3"                                                                                         
# 
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 
6N1 "SYSTEMATIC NAME" ACDLabs              12.01 "2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carbohydrazide" 
6N1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-(2-morpholin-4-ylethylamino)-3~{H}-benzimidazole-5-carbohydrazide"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6N1 "Create component" 2016-05-10 RCSB 
6N1 "Initial release"  2017-05-24 RCSB 
# 
