data_I40
# 
_chem_comp.id                                    I40 
_chem_comp.name                                  9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H19 I N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-11-17 
_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                        414.283 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I40 
_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        1QON 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
I40 C1   C1   C 0 1 N N N 31.880 63.629 9.868  3.230  -0.263 -4.350 C1   I40 1  
I40 C2   C2   C 0 1 N N N 30.834 63.686 8.747  4.068  0.400  -3.260 C2   I40 2  
I40 C3   C3   C 0 1 N N N 30.255 64.941 8.570  3.582  -0.106 -1.897 C3   I40 3  
I40 C4   C4   C 0 1 N N N 31.203 66.210 8.408  2.198  0.482  -1.633 C4   I40 4  
I40 C5   C5   C 0 1 Y N N 33.625 67.038 9.253  -0.081 0.379  -2.598 C5   I40 5  
I40 C6   C6   C 0 1 Y N N 35.945 67.716 10.138 -2.343 0.282  -3.553 C6   I40 6  
I40 C7   C7   C 0 1 Y N N 37.102 67.427 10.844 -3.146 0.067  -4.632 C7   I40 7  
I40 C8   C8   C 0 1 Y N N 37.214 66.145 11.445 -2.602 -0.268 -5.870 C8   I40 8  
I40 C9   C9   C 0 1 Y N N 36.267 65.216 11.364 -1.257 -0.390 -6.035 C9   I40 9  
I40 N1   N1   N 0 1 Y N N 34.040 64.516 10.546 0.925  -0.289 -5.073 N1   I40 10 
I40 C10  C10  C 0 1 Y N N 32.955 64.755 9.900  1.758  -0.095 -4.064 C10  I40 11 
I40 C11  C11  C 0 1 Y N N 32.575 65.961 9.182  1.287  0.243  -2.808 C11  I40 12 
I40 C12  C12  C 0 1 Y N N 34.884 66.841 9.973  -0.954 0.159  -3.687 C12  I40 13 
I40 C13  C13  C 0 1 Y N N 35.037 65.468 10.635 -0.397 -0.176 -4.944 C13  I40 14 
I40 N2   N2   N 0 1 N N N 33.187 68.109 8.603  -0.578 0.717  -1.348 N2   I40 15 
I40 I1   I1   I 0 1 N N N 28.999 71.038 10.601 0.537  -0.067 4.594  I1   I40 16 
I40 C14  C14  C 0 1 N N N 33.798 69.454 8.445  -0.970 -0.539 -0.696 C14  I40 17 
I40 C15  C15  C 0 1 Y N N 33.045 70.277 9.533  -1.401 -0.256 0.719  C15  I40 18 
I40 C16  C16  C 0 1 Y N N 31.672 70.282 9.557  -0.472 -0.279 1.742  C16  I40 19 
I40 C17  C17  C 0 1 Y N N 31.036 70.977 10.510 -0.869 -0.025 3.042  C17  I40 20 
I40 C18  C18  C 0 1 Y N N 31.691 71.706 11.495 -2.193 0.261  3.317  C18  I40 21 
I40 C19  C19  C 0 1 Y N N 33.033 71.723 11.506 -3.121 0.288  2.293  C19  I40 22 
I40 C20  C20  C 0 1 Y N N 33.783 71.007 10.523 -2.725 0.029  0.994  C20  I40 23 
I40 H12  2H1  H 0 1 N N N 31.362 63.583 10.854 3.469  -1.326 -4.389 H12  I40 24 
I40 H11  1H1  H 0 1 N N N 32.385 62.635 9.852  3.463  0.192  -5.311 H11  I40 25 
I40 H22  2H2  H 0 1 N N N 31.268 63.318 7.788  5.118  0.139  -3.395 H22  I40 26 
I40 H21  1H2  H 0 1 N N N 30.047 62.912 8.907  3.947  1.482  -3.313 H21  I40 27 
I40 H32  2H3  H 0 1 N N N 29.560 64.897 7.698  3.522  -1.194 -1.910 H32  I40 28 
I40 H31  1H3  H 0 1 N N N 29.541 65.129 9.406  4.273  0.214  -1.118 H31  I40 29 
I40 H42  2H4  H 0 1 N N N 31.367 66.476 7.337  2.290  1.554  -1.462 H42  I40 30 
I40 H41  1H4  H 0 1 N N N 30.702 67.151 8.733  1.771  0.012  -0.746 H41  I40 31 
I40 H6   H6   H 0 1 N N N 35.862 68.713 9.674  -2.776 0.542  -2.598 H6   I40 32 
I40 H7   H7   H 0 1 N N N 37.899 68.184 10.924 -4.217 0.159  -4.528 H7   I40 33 
I40 H8   H8   H 0 1 N N N 38.106 65.847 12.020 -3.258 -0.433 -6.711 H8   I40 34 
I40 H9   H9   H 0 1 N N N 36.493 64.269 11.883 -0.851 -0.650 -7.002 H9   I40 35 
I40 H2N1 1H2N H 0 0 N N N 32.256 68.285 8.982  -1.427 1.239  -1.505 H2N1 I40 36 
I40 H142 2H14 H 0 0 N N N 34.910 69.480 8.517  -0.122 -1.224 -0.688 H142 I40 37 
I40 H141 1H14 H 0 0 N N N 33.751 69.877 7.414  -1.796 -0.991 -1.244 H141 I40 38 
I40 H16  H16  H 0 1 N N N 31.079 69.727 8.810  0.562  -0.502 1.527  H16  I40 39 
I40 H18  H18  H 0 1 N N N 31.145 72.271 12.268 -2.503 0.462  4.332  H18  I40 40 
I40 H19  H19  H 0 1 N N N 33.509 72.313 12.306 -4.156 0.512  2.508  H19  I40 41 
I40 H20  H20  H 0 1 N N N 34.885 71.017 10.528 -3.450 0.050  0.194  H20  I40 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 
I40 C1  C2   SING N N 1  
I40 C1  C10  SING N N 2  
I40 C1  H12  SING N N 3  
I40 C1  H11  SING N N 4  
I40 C2  C3   SING N N 5  
I40 C2  H22  SING N N 6  
I40 C2  H21  SING N N 7  
I40 C3  C4   SING N N 8  
I40 C3  H32  SING N N 9  
I40 C3  H31  SING N N 10 
I40 C4  C11  SING N N 11 
I40 C4  H42  SING N N 12 
I40 C4  H41  SING N N 13 
I40 C5  C11  DOUB Y N 14 
I40 C5  C12  SING Y N 15 
I40 C5  N2   SING N N 16 
I40 C6  C7   DOUB Y N 17 
I40 C6  C12  SING Y N 18 
I40 C6  H6   SING N N 19 
I40 C7  C8   SING Y N 20 
I40 C7  H7   SING N N 21 
I40 C8  C9   DOUB Y N 22 
I40 C8  H8   SING N N 23 
I40 C9  C13  SING Y N 24 
I40 C9  H9   SING N N 25 
I40 N1  C10  DOUB Y N 26 
I40 N1  C13  SING Y N 27 
I40 C10 C11  SING Y N 28 
I40 C12 C13  DOUB Y N 29 
I40 N2  C14  SING N N 30 
I40 N2  H2N1 SING N N 31 
I40 I1  C17  SING N N 32 
I40 C14 C15  SING N N 33 
I40 C14 H142 SING N N 34 
I40 C14 H141 SING N N 35 
I40 C15 C16  DOUB Y N 36 
I40 C15 C20  SING Y N 37 
I40 C16 C17  SING Y N 38 
I40 C16 H16  SING N N 39 
I40 C17 C18  DOUB Y N 40 
I40 C18 C19  SING Y N 41 
I40 C18 H18  SING N N 42 
I40 C19 C20  DOUB Y N 43 
I40 C19 H19  SING N N 44 
I40 C20 H20  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 
I40 SMILES           ACDLabs              10.04 Ic1cccc(c1)CNc2c4c(nc3c2CCCC3)cccc4                                                                                                       
I40 InChI            InChI                1.02b InChI=1/C20H19IN2/c21-15-7-5-6-14(12-15)13-22-20-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)20/h1,3,5-8,10,12H,2,4,9,11,13H2,(H,22,23)/f/h22H 
I40 InChIKey         InChI                1.02b ZUCWQTWGZGIYPV-QWOVJGMICK                                                                                                                 
I40 SMILES_CANONICAL CACTVS               3.341 Ic1cccc(CNc2c3CCCCc3nc4ccccc24)c1                                                                                                         
I40 SMILES           CACTVS               3.341 Ic1cccc(CNc2c3CCCCc3nc4ccccc24)c1                                                                                                         
I40 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c3c(n2)CCCC3)NCc4cccc(c4)I                                                                                                   
I40 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(c3c(n2)CCCC3)NCc4cccc(c4)I                                                                                                   
# 
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 
I40 "SYSTEMATIC NAME" ACDLabs              10.04 N-(3-iodobenzyl)-1,2,3,4-tetrahydroacridin-9-amine         
I40 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(3-iodophenyl)methyl]-1,2,3,4-tetrahydroacridin-9-amine 
# 
