data_2EF
# 
_chem_comp.id                                    2EF 
_chem_comp.name                                  "1-{3-[(5-chloro-2-ethoxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 Cl I N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-09-27 
_chem_comp.pdbx_modified_date                    2014-04-25 
_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                        493.790 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2EF 
_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        4MW7 
_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 
2EF I   I   I  0 1 N N N 41.782 17.411 -7.080  5.450   -1.640 0.258  I   2EF 1  
2EF C16 C16 C  0 1 Y N N 40.768 15.562 -7.050  4.423   0.168  0.004  C16 2EF 2  
2EF C2  C2  C  0 1 Y N N 41.468 14.347 -7.134  3.176   0.179  -0.604 C2  2EF 3  
2EF O   O   O  0 1 N N N 42.816 14.333 -7.433  2.619   -0.984 -1.036 O   2EF 4  
2EF C1  C1  C  0 1 N N N 43.693 14.590 -6.335  1.799   -1.695 -0.106 C1  2EF 5  
2EF C   C   C  0 1 N N N 45.080 14.549 -6.847  1.265   -2.968 -0.767 C   2EF 6  
2EF C15 C15 C  0 1 Y N N 39.394 15.568 -6.890  4.984   1.351  0.447  C15 2EF 7  
2EF C14 C14 C  0 1 Y N N 38.734 14.362 -6.793  4.305   2.545  0.280  C14 2EF 8  
2EF CL  CL  CL 0 0 N N N 36.996 14.360 -6.662  5.012   4.029  0.837  CL  2EF 9  
2EF C13 C13 C  0 1 Y N N 39.408 13.157 -6.831  3.064   2.557  -0.331 C13 2EF 10 
2EF C3  C3  C  0 1 Y N N 40.793 13.131 -6.997  2.497   1.377  -0.771 C3  2EF 11 
2EF C4  C4  C  0 1 N N N 41.552 11.825 -6.989  1.143   1.391  -1.432 C4  2EF 12 
2EF N   N   N  0 1 N N N 41.648 11.170 -8.297  0.119   0.989  -0.458 N   2EF 13 
2EF C5  C5  C  0 1 N N N 42.985 11.259 -8.893  -1.217  0.991  -1.068 C5  2EF 14 
2EF C6  C6  C  0 1 N N N 42.974 11.126 -10.406 -2.255  0.568  -0.026 C6  2EF 15 
2EF C7  C7  C  0 1 N N N 43.932 12.043 -11.133 -3.647  0.571  -0.661 C7  2EF 16 
2EF N1  N1  N  0 1 N N N 43.291 12.789 -12.207 -4.640  0.166  0.336  N1  2EF 17 
2EF C8  C8  C  0 1 N N N 43.976 13.631 -13.001 -5.943  0.096  0.000  C8  2EF 18 
2EF O1  O1  O  0 1 N N N 45.188 13.546 -13.161 -6.294  0.368  -1.132 O1  2EF 19 
2EF N2  N2  N  0 1 N N N 43.212 14.600 -13.642 -6.857  -0.277 0.918  N2  2EF 20 
2EF C9  C9  C  0 1 Y N N 43.666 15.638 -14.507 -8.228  -0.241 0.601  C9  2EF 21 
2EF C12 C12 C  0 1 Y N N 42.714 16.597 -14.978 -8.750  0.599  -0.372 C12 2EF 22 
2EF C11 C11 C  0 1 Y N N 43.229 17.542 -15.765 -10.069 0.506  -0.547 C11 2EF 23 
2EF S   S   S  0 1 Y N N 44.902 17.305 -15.961 -10.729 -0.694 0.556  S   2EF 24 
2EF C10 C10 C  0 1 Y N N 44.916 15.914 -14.979 -9.130  -1.019 1.211  C10 2EF 25 
2EF H1  H1  H  0 1 N N N 43.480 15.582 -5.910  2.389   -1.961 0.770  H1  2EF 26 
2EF H2  H2  H  0 1 N N N 43.557 13.822 -5.560  0.962   -1.065 0.196  H2  2EF 27 
2EF H3  H3  H  0 1 N N N 45.782 14.744 -6.023  0.675   -2.702 -1.644 H3  2EF 28 
2EF H4  H4  H  0 1 N N N 45.284 13.556 -7.275  2.102   -3.598 -1.069 H4  2EF 29 
2EF H5  H5  H  0 1 N N N 45.206 15.316 -7.625  0.640   -3.510 -0.058 H5  2EF 30 
2EF H6  H6  H  0 1 N N N 38.849 16.499 -6.842  5.953   1.343  0.924  H6  2EF 31 
2EF H7  H7  H  0 1 N N N 38.861 12.231 -6.732  2.535   3.491  -0.460 H7  2EF 32 
2EF H8  H8  H  0 1 N N N 41.045 11.137 -6.297  0.925   2.396  -1.794 H8  2EF 33 
2EF H9  H9  H  0 1 N N N 42.572 12.023 -6.628  1.140   0.694  -2.270 H9  2EF 34 
2EF H10 H10 H  0 1 N N N 40.994 11.603 -8.918  0.144   1.581  0.359  H10 2EF 35 
2EF H12 H12 H  0 1 N N N 43.608 10.455 -8.476  -1.451  1.993  -1.428 H12 2EF 36 
2EF H13 H13 H  0 1 N N N 43.421 12.234 -8.631  -1.236  0.292  -1.904 H13 2EF 37 
2EF H14 H14 H  0 1 N N N 41.956 11.345 -10.761 -2.021  -0.434 0.333  H14 2EF 38 
2EF H15 H15 H  0 1 N N N 43.236 10.088 -10.660 -2.236  1.268  0.810  H15 2EF 39 
2EF H16 H16 H  0 1 N N N 44.743 11.436 -11.562 -3.880  1.573  -1.021 H16 2EF 40 
2EF H17 H17 H  0 1 N N N 44.352 12.758 -10.410 -3.665  -0.129 -1.497 H17 2EF 41 
2EF H18 H18 H  0 1 N N N 42.310 12.671 -12.359 -4.359  -0.051 1.239  H18 2EF 42 
2EF H19 H19 H  0 1 N N N 42.226 14.564 -13.476 -6.569  -0.569 1.797  H19 2EF 43 
2EF H20 H20 H  0 1 N N N 41.667 16.559 -14.718 -8.134  1.277  -0.945 H20 2EF 44 
2EF H21 H21 H  0 1 N N N 42.664 18.345 -16.215 -10.644 1.081  -1.258 H21 2EF 45 
2EF H22 H22 H  0 1 N N N 45.797 15.329 -14.759 -8.910  -1.734 1.990  H22 2EF 46 
# 
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 
2EF S   C11 SING Y N 1  
2EF S   C10 SING Y N 2  
2EF C11 C12 DOUB Y N 3  
2EF C10 C9  DOUB Y N 4  
2EF C12 C9  SING Y N 5  
2EF C9  N2  SING N N 6  
2EF N2  C8  SING N N 7  
2EF O1  C8  DOUB N N 8  
2EF C8  N1  SING N N 9  
2EF N1  C7  SING N N 10 
2EF C7  C6  SING N N 11 
2EF C6  C5  SING N N 12 
2EF C5  N   SING N N 13 
2EF N   C4  SING N N 14 
2EF O   C2  SING N N 15 
2EF O   C1  SING N N 16 
2EF C2  C16 DOUB Y N 17 
2EF C2  C3  SING Y N 18 
2EF I   C16 SING N N 19 
2EF C16 C15 SING Y N 20 
2EF C3  C4  SING N N 21 
2EF C3  C13 DOUB Y N 22 
2EF C15 C14 DOUB Y N 23 
2EF C   C1  SING N N 24 
2EF C13 C14 SING Y N 25 
2EF C14 CL  SING N N 26 
2EF C1  H1  SING N N 27 
2EF C1  H2  SING N N 28 
2EF C   H3  SING N N 29 
2EF C   H4  SING N N 30 
2EF C   H5  SING N N 31 
2EF C15 H6  SING N N 32 
2EF C13 H7  SING N N 33 
2EF C4  H8  SING N N 34 
2EF C4  H9  SING N N 35 
2EF N   H10 SING N N 36 
2EF C5  H12 SING N N 37 
2EF C5  H13 SING N N 38 
2EF C6  H14 SING N N 39 
2EF C6  H15 SING N N 40 
2EF C7  H16 SING N N 41 
2EF C7  H17 SING N N 42 
2EF N1  H18 SING N N 43 
2EF N2  H19 SING N N 44 
2EF C12 H20 SING N N 45 
2EF C11 H21 SING N N 46 
2EF C10 H22 SING N N 47 
# 
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 
2EF SMILES           ACDLabs              12.01 "O=C(NCCCNCc1cc(Cl)cc(I)c1OCC)Nc2ccsc2"                                                                                                         
2EF InChI            InChI                1.03  "InChI=1S/C17H21ClIN3O2S/c1-2-24-16-12(8-13(18)9-15(16)19)10-20-5-3-6-21-17(23)22-14-4-7-25-11-14/h4,7-9,11,20H,2-3,5-6,10H2,1H3,(H2,21,22,23)" 
2EF InChIKey         InChI                1.03  FFSZNPGAUXCRFJ-UHFFFAOYSA-N                                                                                                                     
2EF SMILES_CANONICAL CACTVS               3.385 "CCOc1c(I)cc(Cl)cc1CNCCCNC(=O)Nc2cscc2"                                                                                                         
2EF SMILES           CACTVS               3.385 "CCOc1c(I)cc(Cl)cc1CNCCCNC(=O)Nc2cscc2"                                                                                                         
2EF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCOc1c(cc(cc1I)Cl)CNCCCNC(=O)Nc2ccsc2"                                                                                                         
2EF SMILES           "OpenEye OEToolkits" 1.7.6 "CCOc1c(cc(cc1I)Cl)CNCCCNC(=O)Nc2ccsc2"                                                                                                         
# 
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 
2EF "SYSTEMATIC NAME" ACDLabs              12.01 "1-{3-[(5-chloro-2-ethoxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea"               
2EF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[3-[(5-chloranyl-2-ethoxy-3-iodanyl-phenyl)methylamino]propyl]-3-thiophen-3-yl-urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2EF "Create component" 2013-09-27 RCSB 
2EF "Initial release"  2014-04-30 RCSB 
# 
