data_7AC
# 
_chem_comp.id                                    7AC 
_chem_comp.name                                  7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H13 Cl N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-27 
_chem_comp.pdbx_modified_date                    2008-10-17 
_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                        296.754 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7AC 
_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        3CCC 
_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 
7AC C5   C5   C  0 1 Y N N -1.054 -2.645 20.705 2.452  -1.267 0.178  C5   7AC 1  
7AC C6   C6   C  0 1 Y N N -0.340 -3.585 19.957 1.403  -2.158 0.400  C6   7AC 2  
7AC C7   C7   C  0 1 Y N N 0.726  -4.268 20.531 0.097  -1.687 0.465  C7   7AC 3  
7AC C8   C8   C  0 1 N N N 1.477  -5.241 19.776 -0.983 -2.599 0.693  C8   7AC 4  
7AC C10  C10  C  0 1 Y N N 1.070  -4.024 21.873 -0.166 -0.309 0.305  C10  7AC 5  
7AC C13  C13  C  0 1 Y N N 3.461  -6.619 23.209 -3.397 1.056  1.655  C13  7AC 6  
7AC C15  C15  C  0 1 Y N N 4.648  -4.584 22.766 -3.631 0.739  -0.711 C15  7AC 7  
7AC C21  C21  C  0 1 Y N N -0.694 -2.387 22.052 2.183  0.106  0.019  C21  7AC 8  
7AC C1   C1   C  0 1 N N N -1.674 -0.793 23.811 3.642  2.141  -0.397 C1   7AC 9  
7AC N2   N2   N  0 1 Y N N -1.596 -1.413 22.487 3.406  0.712  -0.182 N2   7AC 10 
7AC C3   C3   C  0 1 Y N N -2.422 -1.120 21.443 4.353  -0.264 -0.143 C3   7AC 11 
7AC N4   N4   N  0 1 Y N N -2.114 -1.844 20.406 3.796  -1.422 0.062  N4   7AC 12 
7AC N9   N9   N  0 1 N N N 2.088  -6.018 19.204 -1.840 -3.323 0.874  N9   7AC 13 
7AC C11  C11  C  0 1 Y N N 2.256  -4.740 22.378 -1.558 0.192  0.375  C11  7AC 14 
7AC C12  C12  C  0 1 Y N N 2.257  -6.063 22.796 -2.099 0.589  1.597  C12  7AC 15 
7AC C14  C14  C  0 1 Y N N 4.647  -5.890 23.201 -4.161 1.130  0.504  C14  7AC 16 
7AC C16  C16  C  0 1 Y N N 3.463  -4.020 22.348 -2.333 0.270  -0.783 C16  7AC 17 
7AC CL17 CL17 CL 0 0 N N N 3.482  -2.368 21.811 -1.669 -0.222 -2.310 CL17 7AC 18 
7AC C18  C18  C  0 1 Y N N 0.380  -3.086 22.627 0.879  0.576  0.084  C18  7AC 19 
7AC C19  C19  C  0 1 N N N 0.798  -2.828 24.054 0.599  2.047  -0.087 C19  7AC 20 
7AC N20  N20  N  0 1 N N N 1.653  -1.634 24.055 0.825  2.740  1.189  N20  7AC 21 
7AC H6   H6   H  0 1 N N N -0.617 -3.781 18.932 1.604  -3.212 0.522  H6   7AC 22 
7AC H13  H13  H  0 1 N N N 3.478  -7.645 23.546 -3.818 1.359  2.602  H13  7AC 23 
7AC H15  H15  H  0 1 N N N 5.563  -4.011 22.753 -4.233 0.799  -1.606 H15  7AC 24 
7AC H1   H1   H  0 1 N N N -1.694 -1.577 24.583 3.684  2.652  0.565  H1   7AC 25 
7AC H1A  H1A  H  0 1 N N N -0.797 -0.148 23.966 4.587  2.279  -0.923 H1A  7AC 26 
7AC H1B  H1B  H  0 1 N N N -2.591 -0.189 23.879 2.830  2.557  -0.994 H1B  7AC 27 
7AC H3   H3   H  0 1 N N N -3.218 -0.391 21.472 5.414  -0.102 -0.268 H3   7AC 28 
7AC H12  H12  H  0 1 N N N 1.347  -6.644 22.800 -1.504 0.532  2.496  H12  7AC 29 
7AC H14  H14  H  0 1 N N N 5.566  -6.349 23.536 -5.176 1.496  0.556  H14  7AC 30 
7AC H19  H19  H  0 1 N N N -0.088 -2.660 24.684 1.264  2.458  -0.846 H19  7AC 31 
7AC H19A H19A H  0 0 N N N 1.343  -3.693 24.459 -0.437 2.186  -0.398 H19A 7AC 32 
7AC HN20 HN20 H  0 0 N N N 1.847  -1.363 24.998 0.643  3.729  1.100  HN20 7AC 33 
7AC HN2A HN2A H  0 0 N N N 2.511  -1.838 23.583 0.266  2.334  1.924  HN2A 7AC 34 
# 
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 
7AC C5  C6   DOUB Y N 1  
7AC C5  C21  SING Y N 2  
7AC C5  N4   SING Y N 3  
7AC C6  C7   SING Y N 4  
7AC C7  C8   SING N N 5  
7AC C7  C10  DOUB N N 6  
7AC C8  N9   TRIP Y N 7  
7AC C10 C11  SING N N 8  
7AC C10 C18  SING N N 9  
7AC C13 C12  DOUB Y N 10 
7AC C13 C14  SING Y N 11 
7AC C15 C14  DOUB Y N 12 
7AC C15 C16  SING N N 13 
7AC C21 N2   SING Y N 14 
7AC C21 C18  DOUB Y N 15 
7AC C1  N2   SING N N 16 
7AC N2  C3   SING Y N 17 
7AC C3  N4   DOUB Y N 18 
7AC C11 C12  SING N N 19 
7AC C11 C16  DOUB N N 20 
7AC C16 CL17 SING N N 21 
7AC C18 C19  SING N N 22 
7AC C19 N20  SING Y N 23 
7AC C6  H6   SING Y N 24 
7AC C13 H13  SING N N 25 
7AC C15 H15  SING Y N 26 
7AC C1  H1   SING Y N 27 
7AC C1  H1A  SING N N 28 
7AC C1  H1B  SING N N 29 
7AC C3  H3   SING N N 30 
7AC C12 H12  SING N N 31 
7AC C14 H14  SING N N 32 
7AC C19 H19  SING N N 33 
7AC C19 H19A SING N N 34 
7AC N20 HN20 SING N N 35 
7AC N20 HN2A SING N N 36 
# 
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 
7AC SMILES           ACDLabs              10.04 Clc3ccccc3c1c(C#N)cc2ncn(c2c1CN)C                                                                     
7AC InChI            InChI                1.02b InChI=1/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3 
7AC InChIKey         InChI                1.02b YJLVMTVZVJSNHG-UHFFFAOYAZ                                                                             
7AC SMILES_CANONICAL CACTVS               3.341 Cn1cnc2cc(C#N)c(c(CN)c12)c3ccccc3Cl                                                                   
7AC SMILES           CACTVS               3.341 Cn1cnc2cc(C#N)c(c(CN)c12)c3ccccc3Cl                                                                   
7AC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1cnc2c1c(c(c(c2)C#N)c3ccccc3Cl)CN                                                                   
7AC SMILES           "OpenEye OEToolkits" 1.5.0 Cn1cnc2c1c(c(c(c2)C#N)c3ccccc3Cl)CN                                                                   
# 
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 
7AC "SYSTEMATIC NAME" ACDLabs              10.04 7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile 
7AC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-benzimidazole-5-carbonitrile    
# 
