data_AIM
# 
_chem_comp.id                                    AIM 
_chem_comp.name                                  4-(4-AMINO-CYCLOHEXYLIDENE)-4H-IMIDAZOL-2-YLAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-18 
_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                        178.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AIM 
_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   N 
_chem_comp.pdbx_model_coordinates_db_code        1D6W 
_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 
AIM C01  C01  C 0 1 N N N 13.557 -11.086 19.962 1.134  0.312  2.420  C01  AIM 1  
AIM C02  C02  C 0 1 N N N 14.446 -12.467 20.042 -0.161 -0.098 3.121  C02  AIM 2  
AIM C03  C03  C 0 1 N N N 13.495 -13.675 20.332 -1.353 0.149  2.194  C03  AIM 3  
AIM C04  C04  C 0 1 N N N 12.352 -13.392 21.496 -1.229 -0.745 0.956  C04  AIM 4  
AIM C05  C05  C 0 1 N N R 12.836 -12.068 22.343 0.119  -0.497 0.317  C05  AIM 5  
AIM C06  C06  C 0 1 N N N 12.945 -10.771 21.469 1.351  -0.575 1.191  C06  AIM 6  
AIM N20  N20  N 0 1 N N N 15.587 -12.382 20.990 -0.325 0.692  4.348  N20  AIM 7  
AIM C22  C22  C 0 1 N N N 12.034 -11.900 23.269 0.220  -0.214 -1.004 C22  AIM 8  
AIM N23  N23  N 0 1 N N N 11.647 -12.827 24.248 -0.797 -0.116 -1.915 N23  AIM 9  
AIM C24  C24  C 0 1 N N N 10.793 -12.236 25.133 -0.273 0.176  -3.081 C24  AIM 10 
AIM N25  N25  N 0 1 N N N 10.617 -10.975 24.798 1.061  0.273  -3.004 N25  AIM 11 
AIM C26  C26  C 0 1 N N N 11.444 -10.764 23.583 1.448  0.049  -1.770 C26  AIM 12 
AIM N27  N27  N 0 1 N N N 10.264 -12.957 26.126 -1.004 0.356  -4.244 N27  AIM 13 
AIM HC11 1HC1 H 0 0 N N N 14.134 -10.227 19.545 1.064  1.354  2.108  HC11 AIM 14 
AIM HC12 2HC1 H 0 0 N N N 12.765 -11.130 19.178 1.972  0.193  3.107  HC12 AIM 15 
AIM HC21 1HC2 H 0 0 N N N 14.932 -12.626 19.051 -0.114 -1.157 3.376  HC21 AIM 16 
AIM HC31 1HC3 H 0 0 N N N 13.009 -14.020 19.389 -2.278 -0.085 2.721  HC31 AIM 17 
AIM HC32 2HC3 H 0 0 N N N 14.089 -14.583 20.586 -1.364 1.194  1.888  HC32 AIM 18 
AIM HC41 1HC4 H 0 0 N N N 11.322 -13.292 21.081 -1.308 -1.791 1.251  HC41 AIM 19 
AIM HC42 2HC4 H 0 0 N N N 12.160 -14.278 22.144 -2.020 -0.501 0.248  HC42 AIM 20 
AIM HC61 1HC6 H 0 0 N N N 13.536 -9.981  21.988 1.511  -1.606 1.507  HC61 AIM 21 
AIM HC62 2HC6 H 0 0 N N N 11.965 -10.243 21.405 2.218  -0.222 0.633  HC62 AIM 22 
AIM HN11 1HN1 H 0 0 N N N 16.138 -13.238 21.039 0.478  0.499  4.927  HN11 AIM 23 
AIM HN12 2HN1 H 0 0 N N N 15.266 -12.104 21.917 -0.262 1.662  4.078  HN12 AIM 24 
AIM H261 1H26 H 0 0 N N N 11.603 -9.856  22.976 2.461  0.057  -1.394 H261 AIM 25 
AIM HN21 1HN2 H 0 0 N N N 9.625  -12.515 26.787 -0.549 0.567  -5.075 HN21 AIM 26 
AIM HN22 2HN2 H 0 0 N N N 11.022 -13.393 26.649 -1.970 0.271  -4.228 HN22 AIM 27 
# 
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 
AIM C01 C02  SING N N 1  
AIM C01 C06  SING N N 2  
AIM C01 HC11 SING N N 3  
AIM C01 HC12 SING N N 4  
AIM C02 C03  SING N N 5  
AIM C02 N20  SING N N 6  
AIM C02 HC21 SING N N 7  
AIM C03 C04  SING N N 8  
AIM C03 HC31 SING N N 9  
AIM C03 HC32 SING N N 10 
AIM C04 C05  SING N N 11 
AIM C04 HC41 SING N N 12 
AIM C04 HC42 SING N N 13 
AIM C05 C06  SING N N 14 
AIM C05 C22  DOUB N N 15 
AIM C06 HC61 SING N N 16 
AIM C06 HC62 SING N N 17 
AIM N20 HN11 SING N N 18 
AIM N20 HN12 SING N N 19 
AIM C22 N23  SING N N 20 
AIM C22 C26  SING N N 21 
AIM N23 C24  DOUB N N 22 
AIM C24 N25  SING N N 23 
AIM C24 N27  SING N N 24 
AIM N25 C26  DOUB N N 25 
AIM C26 H261 SING N N 26 
AIM N27 HN21 SING N N 27 
AIM N27 HN22 SING N N 28 
# 
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 
AIM SMILES           ACDLabs              10.04 N=2\C(=C1/CCC(N)CC1)C=NC=2N                                                                          
AIM InChI            InChI                1.02b InChI=1/C9H14N4/c10-7-3-1-6(2-4-7)8-5-12-9(11)13-8/h5,7H,1-4,10H2,(H2,11,13)/b8-6-/t7-/m1/s1/f/h11H2 
AIM InChIKey         InChI                1.02b IOFGATAJWGLVLA-LVODYBBUDD                                                                            
AIM SMILES_CANONICAL CACTVS               3.341 N[CH]1CC[C@@](CC1)=[C]2C=NC(=N2)N                                                                    
AIM SMILES           CACTVS               3.341 N[CH]1CC[C](CC1)=[C]2C=NC(=N2)N                                                                      
AIM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1CC(=C2C=NC(=N2)N)CCC1N                                                                             
AIM SMILES           "OpenEye OEToolkits" 1.5.0 C1CC(=C2C=NC(=N2)N)CCC1N                                                                             
# 
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 
AIM "SYSTEMATIC NAME" ACDLabs              10.04 (4Z)-4-[(4R)-4-aminocyclohexylidene]-4H-imidazol-2-amine 
AIM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(4-aminocyclohexylidene)imidazol-2-amine               
# 
