data_AAI
# 
_chem_comp.id                                    AAI 
_chem_comp.name                                  trans-4-(7-carbamoyl-1H-benzimidazol-2-yl)-1-propylpiperidinium 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-(1-Propyl-piperidin-4-yl)-1H-benzoimidazole-4-carboxylic acid amide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        286.372 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AAI 
_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        2RCW 
_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 
AAI C1   C1   C 0 1 Y N N -24.870 64.268 26.249 -0.348 -0.970 -0.265 C1   AAI 1  
AAI N2   N2   N 0 1 Y N N -24.879 65.187 25.277 -1.084 0.174  -0.201 N2   AAI 2  
AAI C3   C3   C 0 1 Y N N -26.188 65.288 24.820 -2.395 -0.191 -0.007 C3   AAI 3  
AAI C4   C4   C 0 1 Y N N -26.961 64.350 25.606 -2.406 -1.595 0.042  C4   AAI 4  
AAI N5   N5   N 0 1 Y N N -26.085 63.738 26.486 -1.122 -2.006 -0.122 N5   AAI 5  
AAI C6   C6   C 0 1 Y N N -26.818 66.074 23.824 -3.595 0.520  0.135  C6   AAI 6  
AAI C7   C7   C 0 1 Y N N -28.226 65.916 23.614 -4.788 -0.176 0.324  C7   AAI 7  
AAI C8   C8   C 0 1 Y N N -28.978 64.992 24.389 -4.789 -1.559 0.371  C8   AAI 8  
AAI C9   C9   C 0 1 Y N N -28.331 64.212 25.386 -3.615 -2.269 0.232  C9   AAI 9  
AAI C10  C10  C 0 1 N N N -26.090 67.064 22.975 -3.594 1.995  0.086  C10  AAI 10 
AAI N11  N11  N 0 1 N N N -24.768 67.163 23.162 -4.751 2.674  0.223  N11  AAI 11 
AAI O12  O12  O 0 1 N N N -26.638 67.778 22.138 -2.551 2.597  -0.079 O12  AAI 12 
AAI C13  C13  C 0 1 N N N -23.607 63.870 27.003 1.143  -1.028 -0.476 C13  AAI 13 
AAI C14  C14  C 0 1 N N N -23.163 65.011 27.942 1.573  0.112  -1.403 C14  AAI 14 
AAI C15  C15  C 0 1 N N N -21.936 64.586 28.782 3.095  0.085  -1.564 C15  AAI 15 
AAI N16  N16  N 0 1 N N N -22.197 63.354 29.587 3.730  0.234  -0.249 N16  AAI 16 
AAI C17  C17  C 0 1 N N N -22.640 62.220 28.717 3.369  -0.875 0.643  C17  AAI 17 
AAI C18  C18  C 0 1 N N N -23.853 62.572 27.820 1.856  -0.877 0.871  C18  AAI 18 
AAI C19  C19  C 0 1 N N N -21.004 62.984 30.408 5.189  0.351  -0.379 C19  AAI 19 
AAI C20  C20  C 0 1 N N N -19.714 62.633 29.623 5.791  0.751  0.969  C20  AAI 20 
AAI C21  C21  C 0 1 N N N -18.541 62.290 30.547 7.310  0.873  0.833  C21  AAI 21 
AAI H2   H2   H 0 1 N N N -24.092 65.704 24.942 -0.745 1.079  -0.279 H2   AAI 22 
AAI H7   H7   H 0 1 N N N -28.722 66.506 22.858 -5.715 0.366  0.434  H7   AAI 23 
AAI H8   H8   H 0 1 N N N -30.039 64.883 24.221 -5.719 -2.087 0.518  H8   AAI 24 
AAI H9   H9   H 0 1 N N N -28.903 63.510 25.975 -3.631 -3.348 0.271  H9   AAI 25 
AAI H111 H111 H 0 0 N N N -24.442 66.533 23.867 -5.583 2.193  0.354  H111 AAI 26 
AAI H112 H112 H 0 0 N N N -24.177 67.792 22.657 -4.750 3.643  0.190  H112 AAI 27 
AAI H13  H13  H 0 1 N N N -22.807 63.681 26.272 1.410  -1.984 -0.924 H13  AAI 28 
AAI H141 H141 H 0 0 N N N -22.896 65.890 27.337 1.101  -0.014 -2.377 H141 AAI 29 
AAI H142 H142 H 0 0 N N N -23.992 65.250 28.624 1.270  1.066  -0.971 H142 AAI 30 
AAI H151 H151 H 0 0 N N N -21.097 64.386 28.099 3.396  -0.863 -2.008 H151 AAI 31 
AAI H152 H152 H 0 0 N N N -21.706 65.404 29.481 3.406  0.905  -2.213 H152 AAI 32 
AAI H171 H171 H 0 0 N N N -22.926 61.380 29.367 3.670  -1.819 0.189  H171 AAI 33 
AAI H172 H172 H 0 0 N N N -21.801 61.972 28.050 3.880  -0.754 1.599  H172 AAI 34 
AAI H181 H181 H 0 0 N N N -24.735 62.720 28.461 1.557  0.061  1.338  H181 AAI 35 
AAI H182 H182 H 0 0 N N N -24.009 61.745 27.112 1.587  -1.710 1.521  H182 AAI 36 
AAI H191 H191 H 0 0 N N N -20.771 63.845 31.052 5.604  -0.607 -0.693 H191 AAI 37 
AAI H192 H192 H 0 0 N N N -21.285 62.066 30.945 5.427  1.111  -1.123 H192 AAI 38 
AAI H201 H201 H 0 0 N N N -19.921 61.762 28.984 5.376  1.709  1.283  H201 AAI 39 
AAI H202 H202 H 0 0 N N N -19.429 63.516 29.032 5.553  -0.009 1.713  H202 AAI 40 
AAI H211 H211 H 0 0 N N N -17.618 62.208 29.954 7.725  -0.085 0.520  H211 AAI 41 
AAI H212 H212 H 0 0 N N N -18.423 63.083 31.300 7.548  1.633  0.089  H212 AAI 42 
AAI H213 H213 H 0 0 N N N -18.739 61.332 31.051 7.739  1.158  1.794  H213 AAI 43 
# 
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 
AAI O12 C10  DOUB Y N 1  
AAI C10 N11  SING N N 2  
AAI C10 C6   SING Y N 3  
AAI C7  C6   DOUB N N 4  
AAI C7  C8   SING Y N 5  
AAI C6  C3   SING Y N 6  
AAI C8  C9   DOUB Y N 7  
AAI C3  N2   SING Y N 8  
AAI C3  C4   DOUB Y N 9  
AAI N2  C1   SING Y N 10 
AAI C9  C4   SING N N 11 
AAI C4  N5   SING Y N 12 
AAI C1  N5   DOUB N N 13 
AAI C1  C13  SING Y N 14 
AAI C13 C18  SING N N 15 
AAI C13 C14  SING N N 16 
AAI C18 C17  SING N N 17 
AAI C14 C15  SING N N 18 
AAI C17 N16  SING N N 19 
AAI C15 N16  SING N N 20 
AAI N16 C19  SING N N 21 
AAI C20 C19  SING N N 22 
AAI C20 C21  SING N N 23 
AAI N2  H2   SING N N 24 
AAI C7  H7   SING N N 25 
AAI C8  H8   SING N N 26 
AAI C9  H9   SING N N 27 
AAI N11 H111 SING N N 28 
AAI N11 H112 SING N N 29 
AAI C13 H13  SING N N 30 
AAI C14 H141 SING N N 31 
AAI C14 H142 SING N N 32 
AAI C15 H151 SING N N 33 
AAI C15 H152 SING N N 34 
AAI C17 H171 SING N N 35 
AAI C17 H172 SING N N 36 
AAI C18 H181 SING N N 37 
AAI C18 H182 SING N N 38 
AAI C19 H191 SING N N 39 
AAI C19 H192 SING N N 40 
AAI C20 H201 SING N N 41 
AAI C20 H202 SING N N 42 
AAI C21 H211 SING N N 43 
AAI C21 H212 SING N N 44 
AAI C21 H213 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 
AAI SMILES           ACDLabs              10.04 O=C(N)c1cccc2nc(nc12)C3CCN(CCC)CC3                                                                                                      
AAI InChI            InChI                1.02b InChI=1/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19)/f/h19H,17H2 
AAI InChIKey         InChI                1.02b KXSIHXHEHABEJX-HWHDIUAICS                                                                                                               
AAI SMILES_CANONICAL CACTVS               3.341 CCCN1CCC(CC1)c2[nH]c3c(cccc3C(N)=O)n2                                                                                                   
AAI SMILES           CACTVS               3.341 CCCN1CCC(CC1)c2[nH]c3c(cccc3C(N)=O)n2                                                                                                   
AAI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCN1CCC(CC1)c2[nH]c3c(cccc3n2)C(=O)N                                                                                                   
AAI SMILES           "OpenEye OEToolkits" 1.5.0 CCCN1CCC(CC1)c2[nH]c3c(cccc3n2)C(=O)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 
AAI "SYSTEMATIC NAME" ACDLabs              10.04 2-(1-propylpiperidin-4-yl)-1H-benzimidazole-7-carboxamide 
AAI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(1-propylpiperidin-4-yl)-3H-benzimidazole-4-carboxamide 
# 
