data_3XT
# 
_chem_comp.id                                    3XT 
_chem_comp.name                                  "4-amino-3-fluoro-N-(1-{[(2Z)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H21 F N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-12-08 
_chem_comp.pdbx_modified_date                    2015-09-18 
_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                        320.362 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3XT 
_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        4X6H 
_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 
3XT C11 C1  C 0 1 N N N 15.522 6.003  -20.622 2.441  -1.654 1.298  C11 3XT 1  
3XT C10 C2  C 0 1 N N N 16.535 4.966  -21.140 1.652  -2.917 1.648  C10 3XT 2  
3XT C9  C3  C 0 1 N N N 16.531 3.727  -20.269 1.758  -3.921 0.498  C9  3XT 3  
3XT C8  C4  C 0 1 N N N 16.845 4.124  -18.804 1.184  -3.298 -0.776 C8  3XT 4  
3XT C1  C5  C 0 1 N N N 11.837 8.073  -17.411 2.463  3.784  0.619  C1  3XT 5  
3XT C2  C6  C 0 1 N N N 12.772 8.532  -18.509 3.009  2.616  -0.162 C2  3XT 6  
3XT N1  N1  N 0 1 N N N 10.879 8.745  -16.842 3.256  4.532  1.289  N1  3XT 7  
3XT C7  C7  C 0 1 N N N 15.947 5.222  -18.282 1.974  -2.035 -1.127 C7  3XT 8  
3XT O5  O1  O 0 1 N N N 15.306 8.053  -17.520 3.565  0.154  -1.111 O5  3XT 9  
3XT C4  C8  C 0 1 N N N 14.963 7.453  -18.548 2.646  0.212  -0.321 C4  3XT 10 
3XT C6  C9  C 0 1 N N N 15.934 6.459  -19.196 1.868  -1.031 0.024  C6  3XT 11 
3XT C13 C10 C 0 1 N N N 17.505 8.282  -19.782 -0.256 -0.128 -0.756 C13 3XT 12 
3XT C15 C11 C 0 1 Y N N 18.768 8.942  -19.532 -1.699 0.124  -0.574 C15 3XT 13 
3XT C16 C12 C 0 1 Y N N 18.839 10.300 -19.784 -2.321 -0.209 0.633  C16 3XT 14 
3XT C17 C13 C 0 1 Y N N 19.969 10.953 -19.450 -3.668 0.028  0.799  C17 3XT 15 
3XT C18 C14 C 0 1 Y N N 21.083 10.368 -18.831 -4.409 0.598  -0.235 C18 3XT 16 
3XT C19 C15 C 0 1 Y N N 21.030 8.998  -18.606 -3.791 0.929  -1.437 C19 3XT 17 
3XT C20 C16 C 0 1 Y N N 19.869 8.290  -18.981 -2.444 0.701  -1.606 C20 3XT 18 
3XT O14 O2  O 0 1 N N N 16.599 8.802  -20.477 0.285  0.167  -1.804 O14 3XT 19 
3XT N3  N2  N 0 1 N N N 13.717 7.581  -19.040 2.320  1.390  0.247  N3  3XT 20 
3XT N12 N3  N 0 1 N N N 17.251 7.064  -19.209 0.461  -0.684 0.240  N12 3XT 21 
3XT N21 N4  N 0 1 N N N 22.175 11.130 -18.432 -5.770 0.837  -0.065 N21 3XT 22 
3XT F22 F1  F 0 1 N N N 20.064 12.319 -19.672 -4.272 -0.293 1.964  F22 3XT 23 
3XT H1  H1  H 0 1 N N N 15.510 6.872  -21.296 2.366  -0.940 2.118  H1  3XT 24 
3XT H2  H2  H 0 1 N N N 14.520 5.551  -20.588 3.488  -1.913 1.137  H2  3XT 25 
3XT H3  H3  H 0 1 N N N 16.268 4.684  -22.169 2.060  -3.361 2.556  H3  3XT 26 
3XT H4  H4  H 0 1 N N N 17.542 5.410  -21.131 0.605  -2.658 1.809  H4  3XT 27 
3XT H5  H5  H 0 1 N N N 15.541 3.249  -20.315 2.804  -4.179 0.337  H5  3XT 28 
3XT H6  H6  H 0 1 N N N 17.295 3.023  -20.630 1.195  -4.820 0.748  H6  3XT 29 
3XT H7  H7  H 0 1 N N N 16.720 3.237  -18.166 1.260  -4.012 -1.596 H7  3XT 30 
3XT H8  H8  H 0 1 N N N 17.888 4.470  -18.751 0.138  -3.039 -0.615 H8  3XT 31 
3XT H9  H9  H 0 1 N N N 11.983 7.063  -17.056 1.403  3.989  0.613  H9  3XT 32 
3XT H10 H10 H 0 1 N N N 13.350 9.380  -18.112 2.850  2.785  -1.227 H10 3XT 33 
3XT H11 H11 H 0 1 N N N 12.148 8.874  -19.347 4.077  2.516  0.034  H11 3XT 34 
3XT H12 H12 H 0 1 N N N 10.409 8.208  -16.141 2.904  5.284  1.791  H12 3XT 35 
3XT H13 H13 H 0 1 N N N 16.302 5.524  -17.286 3.020  -2.294 -1.288 H13 3XT 36 
3XT H14 H14 H 0 1 N N N 14.922 4.831  -18.203 1.566  -1.591 -2.035 H14 3XT 37 
3XT H15 H15 H 0 1 N N N 18.010 10.823 -20.237 -1.747 -0.651 1.433  H15 3XT 38 
3XT H16 H16 H 0 1 N N N 21.864 8.484  -18.152 -4.368 1.371  -2.236 H16 3XT 39 
3XT H17 H17 H 0 1 N N N 19.833 7.220  -18.838 -1.965 0.962  -2.538 H17 3XT 40 
3XT H18 H18 H 0 1 N N N 13.436 6.996  -19.801 1.629  1.426  0.927  H18 3XT 41 
3XT H19 H19 H 0 1 N N N 18.008 6.570  -18.781 0.047  -0.854 1.100  H19 3XT 42 
3XT H20 H20 H 0 1 N N N 22.862 10.536 -18.014 -6.202 0.606  0.772  H20 3XT 43 
3XT H21 H21 H 0 1 N N N 22.571 11.588 -19.228 -6.286 1.234  -0.784 H21 3XT 44 
# 
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 
3XT C10 C11 SING N N 1  
3XT C10 C9  SING N N 2  
3XT C11 C6  SING N N 3  
3XT O14 C13 DOUB N N 4  
3XT C9  C8  SING N N 5  
3XT C16 C15 DOUB Y N 6  
3XT C16 C17 SING Y N 7  
3XT C13 C15 SING N N 8  
3XT C13 N12 SING N N 9  
3XT F22 C17 SING N N 10 
3XT C15 C20 SING Y N 11 
3XT C17 C18 DOUB Y N 12 
3XT N12 C6  SING N N 13 
3XT C6  C4  SING N N 14 
3XT C6  C7  SING N N 15 
3XT N3  C4  SING N N 16 
3XT N3  C2  SING N N 17 
3XT C20 C19 DOUB Y N 18 
3XT C18 C19 SING Y N 19 
3XT C18 N21 SING N N 20 
3XT C8  C7  SING N N 21 
3XT C4  O5  DOUB N N 22 
3XT C2  C1  SING N N 23 
3XT C1  N1  DOUB N N 24 
3XT C11 H1  SING N N 25 
3XT C11 H2  SING N N 26 
3XT C10 H3  SING N N 27 
3XT C10 H4  SING N N 28 
3XT C9  H5  SING N N 29 
3XT C9  H6  SING N N 30 
3XT C8  H7  SING N N 31 
3XT C8  H8  SING N N 32 
3XT C1  H9  SING N N 33 
3XT C2  H10 SING N N 34 
3XT C2  H11 SING N N 35 
3XT N1  H12 SING N N 36 
3XT C7  H13 SING N N 37 
3XT C7  H14 SING N N 38 
3XT C16 H15 SING N N 39 
3XT C19 H16 SING N N 40 
3XT C20 H17 SING N N 41 
3XT N3  H18 SING N N 42 
3XT N12 H19 SING N N 43 
3XT N21 H20 SING N N 44 
3XT N21 H21 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 
3XT SMILES           ACDLabs              12.01 "O=C(NC1(C(=O)NCC=[N@H])CCCCC1)c2ccc(N)c(F)c2"                                                                                                   
3XT InChI            InChI                1.03  "InChI=1S/C16H21FN4O2/c17-12-10-11(4-5-13(12)19)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,8,10,18H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)/b18-8-" 
3XT InChIKey         InChI                1.03  ULJOBOHEOALILQ-LSCVHKIXSA-N                                                                                                                      
3XT SMILES_CANONICAL CACTVS               3.385 "Nc1ccc(cc1F)C(=O)NC2(CCCCC2)C(=O)NCC=N"                                                                                                         
3XT SMILES           CACTVS               3.385 "Nc1ccc(cc1F)C(=O)NC2(CCCCC2)C(=O)NCC=N"                                                                                                         
3XT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C\CNC(=O)C1(CCCCC1)NC(=O)c2ccc(c(c2)F)N"                                                                                                  
3XT SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1C(=O)NC2(CCCCC2)C(=O)NCC=N)F)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 
3XT "SYSTEMATIC NAME" ACDLabs              12.01 "4-amino-3-fluoro-N-(1-{[(2Z)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide"     
3XT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-azanyl-N-[1-(2-azanylideneethylcarbamoyl)cyclohexyl]-3-fluoranyl-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 
3XT "Create component" 2014-12-08 EBI  
3XT "Initial release"  2015-09-23 RCSB 
# 
