data_LI3
# 
_chem_comp.id                                    LI3 
_chem_comp.name                                  3-FLUORO-N-1H-INDOL-5-YL-5-MORPHOLIN-4-YLBENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H18 F N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-05 
_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                        339.364 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LI3 
_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        1WBV 
_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 
LI3 F1   F1   F 0 1 N N N 8.405 18.491 36.483 -3.631 0.783  2.576  F1   LI3 1  
LI3 C2   C2   C 0 1 Y N N 7.635 17.441 36.840 -2.378 0.378  2.276  C2   LI3 2  
LI3 C3   C3   C 0 1 Y N N 7.403 17.195 38.181 -1.481 0.096  3.293  C3   LI3 3  
LI3 C4   C4   C 0 1 Y N N 6.585 16.128 38.584 -0.191 -0.320 2.991  C4   LI3 4  
LI3 C5   C5   C 0 1 Y N N 6.037 15.296 37.602 0.202  -0.455 1.668  C5   LI3 5  
LI3 C6   C6   C 0 1 Y N N 6.271 15.539 36.244 -0.699 -0.172 0.643  C6   LI3 6  
LI3 C7   C7   C 0 1 Y N N 7.081 16.618 35.869 -1.996 0.240  0.955  C7   LI3 7  
LI3 C8   C8   C 0 1 N N N 5.670 14.610 35.240 -0.285 -0.314 -0.768 C8   LI3 8  
LI3 O9   O9   O 0 1 N N N 4.717 13.915 35.576 0.842  -0.678 -1.037 O9   LI3 9  
LI3 N10  N10  N 0 1 N N N 6.231 14.522 34.000 -1.159 -0.040 -1.757 N10  LI3 10 
LI3 C11  C11  C 0 1 Y N N 5.777 13.653 32.975 -0.736 -0.062 -3.092 C11  LI3 11 
LI3 C12  C12  C 0 1 Y N N 4.425 13.569 32.622 -1.615 -0.472 -4.093 C12  LI3 12 
LI3 C13  C13  C 0 1 Y N N 3.995 12.719 31.621 -1.214 -0.500 -5.410 C13  LI3 13 
LI3 C14  C14  C 0 1 Y N N 4.924 11.935 30.926 0.078  -0.117 -5.752 C14  LI3 14 
LI3 N15  N15  N 0 1 Y N N 4.822 11.018 29.894 0.756  -0.040 -6.950 N15  LI3 15 
LI3 C17  C17  C 0 1 Y N N 6.063 10.535 29.584 2.032  0.404  -6.734 C17  LI3 16 
LI3 C18  C18  C 0 1 Y N N 6.981 11.111 30.367 2.224  0.625  -5.424 C18  LI3 17 
LI3 C19  C19  C 0 1 Y N N 6.288 12.029 31.262 0.968  0.296  -4.745 C19  LI3 18 
LI3 C20  C20  C 0 1 Y N N 6.710 12.889 32.289 0.551  0.326  -3.413 C20  LI3 19 
LI3 N21  N21  N 0 1 N N N 6.375 15.882 39.959 0.709  -0.602 4.020  N21  LI3 20 
LI3 C22  C22  C 0 1 N N N 5.461 14.778 40.313 -0.003 -0.364 5.283  C22  LI3 21 
LI3 C23  C23  C 0 1 N N N 5.599 14.492 41.804 0.973  -0.487 6.453  C23  LI3 22 
LI3 O24  O24  O 0 1 N N N 5.360 15.682 42.574 1.980  0.518  6.347  O24  LI3 23 
LI3 C25  C25  C 0 1 N N N 6.344 16.672 42.246 2.705  0.265  5.144  C25  LI3 24 
LI3 C26  C26  C 0 1 N N N 6.145 17.080 40.789 1.772  0.407  3.940  C26  LI3 25 
LI3 H3   H3   H 0 1 N N N 7.856 17.831 38.927 -1.786 0.201  4.323  H3   LI3 26 
LI3 H5   H5   H 0 1 N N N 5.426 14.456 37.896 1.205  -0.779 1.432  H5   LI3 27 
LI3 H7   H7   H 0 1 N N N 7.275 16.810 34.824 -2.698 0.460  0.164  H7   LI3 28 
LI3 H10  H10  H 0 1 N N N 7.015 15.110 33.800 -2.081 0.172  -1.544 H10  LI3 29 
LI3 H12  H12  H 0 1 N N N 3.703 14.181 33.143 -2.620 -0.770 -3.833 H12  LI3 30 
LI3 H13  H13  H 0 1 N N N 2.945 12.659 31.375 -1.903 -0.820 -6.177 H13  LI3 31 
LI3 H15  H15  H 0 1 N N N 3.970 10.750 29.444 0.384  -0.267 -7.816 H15  LI3 32 
LI3 H17  H17  H 0 1 N N N 6.270 9.799  28.821 2.774  0.554  -7.503 H17  LI3 33 
LI3 H18  H18  H 0 1 N N N 8.045 10.929 30.341 3.132  0.979  -4.959 H18  LI3 34 
LI3 H20  H20  H 0 1 N N N 7.757 12.955 32.544 1.230  0.649  -2.638 H20  LI3 35 
LI3 H221 1H22 H 0 0 N N N 5.716 13.879 39.733 -0.434 0.636  5.273  H221 LI3 36 
LI3 H222 2H22 H 0 0 N N N 4.424 15.065 40.084 -0.798 -1.101 5.395  H222 LI3 37 
LI3 H231 1H23 H 0 0 N N N 6.622 14.140 42.004 0.433  -0.362 7.391  H231 LI3 38 
LI3 H232 2H23 H 0 0 N N N 4.866 13.724 42.092 1.441  -1.472 6.433  H232 LI3 39 
LI3 H251 1H25 H 0 0 N N N 7.355 16.263 42.390 3.522  0.981  5.055  H251 LI3 40 
LI3 H252 2H25 H 0 0 N N N 6.225 17.549 42.899 3.111  -0.745 5.171  H252 LI3 41 
LI3 H261 1H26 H 0 0 N N N 5.129 17.470 40.632 2.341  0.264  3.021  H261 LI3 42 
LI3 H262 2H26 H 0 0 N N N 6.858 17.872 40.517 1.328  1.403  3.940  H262 LI3 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 
LI3 F1  C2   SING N N 1  
LI3 C2  C3   DOUB Y N 2  
LI3 C2  C7   SING Y N 3  
LI3 C3  C4   SING Y N 4  
LI3 C3  H3   SING N N 5  
LI3 C4  C5   DOUB Y N 6  
LI3 C4  N21  SING N N 7  
LI3 C5  C6   SING Y N 8  
LI3 C5  H5   SING N N 9  
LI3 C6  C7   DOUB Y N 10 
LI3 C6  C8   SING N N 11 
LI3 C7  H7   SING N N 12 
LI3 C8  O9   DOUB N N 13 
LI3 C8  N10  SING N N 14 
LI3 N10 C11  SING N N 15 
LI3 N10 H10  SING N N 16 
LI3 C11 C12  DOUB Y N 17 
LI3 C11 C20  SING Y N 18 
LI3 C12 C13  SING Y N 19 
LI3 C12 H12  SING N N 20 
LI3 C13 C14  DOUB Y N 21 
LI3 C13 H13  SING N N 22 
LI3 C14 N15  SING Y N 23 
LI3 C14 C19  SING Y N 24 
LI3 N15 C17  SING Y N 25 
LI3 N15 H15  SING N N 26 
LI3 C17 C18  DOUB Y N 27 
LI3 C17 H17  SING N N 28 
LI3 C18 C19  SING Y N 29 
LI3 C18 H18  SING N N 30 
LI3 C19 C20  DOUB Y N 31 
LI3 C20 H20  SING N N 32 
LI3 N21 C22  SING N N 33 
LI3 N21 C26  SING N N 34 
LI3 C22 C23  SING N N 35 
LI3 C22 H221 SING N N 36 
LI3 C22 H222 SING N N 37 
LI3 C23 O24  SING N N 38 
LI3 C23 H231 SING N N 39 
LI3 C23 H232 SING N N 40 
LI3 O24 C25  SING N N 41 
LI3 C25 C26  SING N N 42 
LI3 C25 H251 SING N N 43 
LI3 C25 H252 SING N N 44 
LI3 C26 H261 SING N N 45 
LI3 C26 H262 SING N N 46 
# 
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 
LI3 SMILES           ACDLabs              10.04 "O=C(Nc2cc1ccnc1cc2)c3cc(cc(F)c3)N4CCOCC4"                                                                                          
LI3 SMILES_CANONICAL CACTVS               3.341 "Fc1cc(cc(c1)C(=O)Nc2ccc3[nH]ccc3c2)N4CCOCC4"                                                                                       
LI3 SMILES           CACTVS               3.341 "Fc1cc(cc(c1)C(=O)Nc2ccc3[nH]ccc3c2)N4CCOCC4"                                                                                       
LI3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc[nH]2)cc1NC(=O)c3cc(cc(c3)F)N4CCOCC4"                                                                                     
LI3 SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc[nH]2)cc1NC(=O)c3cc(cc(c3)F)N4CCOCC4"                                                                                     
LI3 InChI            InChI                1.03  "InChI=1S/C19H18FN3O2/c20-15-9-14(11-17(12-15)23-5-7-25-8-6-23)19(24)22-16-1-2-18-13(10-16)3-4-21-18/h1-4,9-12,21H,5-8H2,(H,22,24)" 
LI3 InChIKey         InChI                1.03  VMLSXFMXUNVCSK-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 
LI3 "SYSTEMATIC NAME" ACDLabs              10.04 3-fluoro-N-1H-indol-5-yl-5-morpholin-4-ylbenzamide      
LI3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-fluoro-N-(1H-indol-5-yl)-5-morpholin-4-yl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LI3 "Create component"  2004-11-05 EBI  
LI3 "Modify descriptor" 2011-06-04 RCSB 
# 
