data_MI2
# 
_chem_comp.id                                    MI2 
_chem_comp.name                                  "2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-02-24 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        249.310 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MI2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
MI2 C1   C1   C 0 1 Y N N -3.626 49.283 1.435  -1.004 0.435  -0.074 C1   MI2 1  
MI2 C2   C2   C 0 1 Y N N -3.629 49.044 2.836  -0.781 -0.874 0.400  C2   MI2 2  
MI2 N3   N3   N 0 1 Y N N -2.377 49.165 3.299  0.580  -1.048 0.500  N3   MI2 3  
MI2 C4   C4   C 0 1 Y N N -1.571 49.465 2.259  1.229  0.100  0.107  C4   MI2 4  
MI2 C5   C5   C 0 1 Y N N -2.314 49.547 1.083  0.317  1.039  -0.248 C5   MI2 5  
MI2 C6   C6   C 0 1 Y N N -0.083 49.672 2.371  2.696  0.284  0.081  C6   MI2 6  
MI2 C7   C7   C 0 1 Y N N 0.473  50.816 1.713  3.265  1.449  0.598  C7   MI2 7  
MI2 C8   C8   C 0 1 Y N N 1.869  51.070 1.777  4.635  1.614  0.571  C8   MI2 8  
MI2 C9   C9   C 0 1 Y N N 2.722  50.192 2.491  5.444  0.626  0.038  C9   MI2 9  
MI2 C10  C10  C 0 1 Y N N 2.179  49.055 3.147  4.886  -0.533 -0.470 C10  MI2 10 
MI2 C11  C11  C 0 1 Y N N 0.778  48.771 3.103  3.518  -0.711 -0.449 C11  MI2 11 
MI2 C12  C12  C 0 1 N N N 0.291  47.546 3.825  2.912  -1.975 -1.004 C12  MI2 12 
MI2 C13  C13  C 0 1 Y N N -4.857 48.738 3.501  -1.867 -1.703 0.668  C13  MI2 13 
MI2 C14  C14  C 0 1 Y N N -6.049 48.675 2.721  -3.140 -1.252 0.472  C14  MI2 14 
MI2 C15  C15  C 0 1 Y N N -6.007 48.918 1.312  -3.375 0.046  0.001  C15  MI2 15 
MI2 C16  C16  C 0 1 Y N N -4.795 49.230 0.627  -2.307 0.891  -0.273 C16  MI2 16 
MI2 C17  C17  C 0 1 N N N -7.242 48.834 0.542  -4.763 0.517  -0.205 C17  MI2 17 
MI2 N18  N18  N 0 1 N N N -8.167 47.798 0.824  -5.823 -0.321 0.066  N18  MI2 18 
MI2 N19  N19  N 0 1 N N N -7.514 49.763 -0.488 -4.982 1.724  -0.643 N19  MI2 19 
MI2 HN3  HN3  H 0 1 N N N -2.090 49.052 4.250  1.017  -1.859 0.803  HN3  MI2 20 
MI2 H5   H5   H 0 1 N N N -1.941 49.772 0.095  0.526  2.040  -0.595 H5   MI2 21 
MI2 H7   H7   H 0 1 N N N -0.172 51.488 1.166  2.635  2.220  1.015  H7   MI2 22 
MI2 H8   H8   H 0 1 N N N 2.282  51.935 1.280  5.076  2.517  0.967  H8   MI2 23 
MI2 H9   H9   H 0 1 N N N 3.783  50.387 2.536  6.515  0.760  0.020  H9   MI2 24 
MI2 H10  H10  H 0 1 N N N 2.837  48.392 3.689  5.523  -1.301 -0.885 H10  MI2 25 
MI2 H121 1H12 H 0 0 N N N -0.678 47.761 4.300  2.749  -2.686 -0.194 H121 MI2 26 
MI2 H122 2H12 H 0 0 N N N 1.022  47.260 4.596  1.959  -1.742 -1.480 H122 MI2 27 
MI2 H123 3H12 H 0 0 N N N 0.172  46.720 3.108  3.589  -2.410 -1.739 H123 MI2 28 
MI2 H13  H13  H 0 1 N N N -4.881 48.559 4.566  -1.702 -2.706 1.031  H13  MI2 29 
MI2 H14  H14  H 0 1 N N N -6.990 48.442 3.197  -3.976 -1.903 0.682  H14  MI2 30 
MI2 H16  H16  H 0 1 N N N -4.767 49.414 -0.437 -2.484 1.892  -0.637 H16  MI2 31 
MI2 HN18 HN18 H 0 0 N N N -7.797 47.247 1.572  -6.732 -0.012 -0.069 HN18 MI2 32 
MI2 H191 1H19 H 0 0 N N N -6.922 50.519 -0.769 ?      ?      ?      H191 MI2 33 
MI2 H192 2H19 H 0 0 N N N -8.402 49.532 -0.887 -5.891 2.034  -0.779 H192 MI2 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 
MI2 C1  C2   DOUB Y N 1  
MI2 C1  C5   SING Y N 2  
MI2 C1  C16  SING Y N 3  
MI2 C2  N3   SING Y N 4  
MI2 C2  C13  SING Y N 5  
MI2 N3  C4   SING Y N 6  
MI2 N3  HN3  SING N N 7  
MI2 C4  C5   DOUB Y N 8  
MI2 C4  C6   SING Y N 9  
MI2 C5  H5   SING N N 10 
MI2 C6  C7   SING Y N 11 
MI2 C6  C11  DOUB Y N 12 
MI2 C7  C8   DOUB Y N 13 
MI2 C7  H7   SING N N 14 
MI2 C8  C9   SING Y N 15 
MI2 C8  H8   SING N N 16 
MI2 C9  C10  DOUB Y N 17 
MI2 C9  H9   SING N N 18 
MI2 C10 C11  SING Y N 19 
MI2 C10 H10  SING N N 20 
MI2 C11 C12  SING N N 21 
MI2 C12 H121 SING N N 22 
MI2 C12 H122 SING N N 23 
MI2 C12 H123 SING N N 24 
MI2 C13 C14  DOUB Y N 25 
MI2 C13 H13  SING N N 26 
MI2 C14 C15  SING Y N 27 
MI2 C14 H14  SING N N 28 
MI2 C15 C16  DOUB Y N 29 
MI2 C15 C17  SING N N 30 
MI2 C16 H16  SING N N 31 
MI2 C17 N18  DOUB N E 32 
MI2 C17 N19  SING N N 33 
MI2 N18 HN18 SING N N 34 
MI2 N19 H191 SING N N 35 
MI2 N19 H192 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 
MI2 SMILES           ACDLabs              10.04 "[N@H]=C(c1cc2c(cc1)nc(c2)c3ccccc3C)N"                                                                
MI2 SMILES_CANONICAL CACTVS               3.341 "Cc1ccccc1c2[nH]c3ccc(cc3c2)C(N)=N"                                                                   
MI2 SMILES           CACTVS               3.341 "Cc1ccccc1c2[nH]c3ccc(cc3c2)C(N)=N"                                                                   
MI2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\c1ccc2c(c1)cc([nH]2)c3ccccc3C)/N"                                                           
MI2 SMILES           "OpenEye OEToolkits" 1.5.0 "[H]N=C(c1ccc2c(c1)cc([nH]2)c3ccccc3C)N"                                                              
MI2 InChI            InChI                1.03  "InChI=1S/C16H15N3/c1-10-4-2-3-5-13(10)15-9-12-8-11(16(17)18)6-7-14(12)19-15/h2-9,19H,1H3,(H3,17,18)" 
MI2 InChIKey         InChI                1.03  YOZKTHGEOJHIDP-UHFFFAOYSA-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 
MI2 "SYSTEMATIC NAME" ACDLabs              10.04 "2-(2-methylphenyl)-1H-indole-5-carboximidamide" 
MI2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2-methylphenyl)-1H-indole-5-carboximidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MI2 "Create component"     2006-02-24 RCSB 
MI2 "Modify aromatic_flag" 2011-06-04 RCSB 
MI2 "Modify descriptor"    2011-06-04 RCSB 
# 
