data_H49
# 
_chem_comp.id                                    H49 
_chem_comp.name                                  "(S)-N-(3-(((Pyrrolidin-2-ylmethyl)amino)methyl)phenyl)thiophene-2-carboximidamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H22 N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-03-22 
_chem_comp.pdbx_modified_date                    2015-06-19 
_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                        314.448 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     H49 
_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        4UGN 
_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 
H49 C22  C22  C 0 1 N N N 11.334 12.518 24.660 -6.687 -1.406 -0.823 C22  H49 1  
H49 C21  C21  C 0 1 N N N 11.505 11.049 24.333 -7.712 -1.329 0.327  C21  H49 2  
H49 C20  C20  C 0 1 N N N 10.884 10.944 22.932 -6.883 -0.971 1.580  C20  H49 3  
H49 N19  N19  N 0 1 N N N 10.187 12.228 22.716 -5.668 -0.305 1.047  N19  H49 4  
H49 C18  C18  C 0 1 N N S 9.961  12.725 24.081 -5.325 -1.088 -0.168 C18  H49 5  
H49 C17  C17  C 0 1 N N N 9.587  14.209 24.100 -4.460 -0.253 -1.115 C17  H49 6  
H49 N16  N16  N 0 1 N N N 8.179  14.428 23.727 -3.221 0.138  -0.429 N16  H49 7  
H49 C15  C15  C 0 1 N N N 7.930  15.866 23.848 -2.364 0.942  -1.310 C15  H49 8  
H49 C12  C12  C 0 1 Y N N 6.588  16.209 23.720 -1.106 1.324  -0.574 C12  H49 9  
H49 C13  C13  C 0 1 Y N N 5.785  16.349 24.848 0.003  0.502  -0.629 C13  H49 10 
H49 C11  C11  C 0 1 Y N N 6.057  16.443 22.458 -1.060 2.500  0.152  C11  H49 11 
H49 C10  C10  C 0 1 Y N N 4.724  16.806 22.316 0.093  2.855  0.829  C10  H49 12 
H49 C09  C09  C 0 1 Y N N 3.922  16.920 23.443 1.203  2.034  0.782  C09  H49 13 
H49 C08  C08  C 0 1 Y N N 4.450  16.714 24.720 1.162  0.855  0.049  C08  H49 14 
H49 N07  N07  N 0 1 N N N 3.673  16.790 25.809 2.286  0.025  -0.005 N07  H49 15 
H49 C06  C06  C 0 1 N N N 2.925  17.857 26.140 3.551  0.577  -0.055 C06  H49 16 
H49 N14  N14  N 0 1 N N N 2.085  17.798 27.185 3.694  1.872  -0.161 N14  H49 17 
H49 C05  C05  C 0 1 Y N N 2.999  18.989 25.419 4.736  -0.291 0.013  C05  H49 18 
H49 S01  S01  S 0 1 Y N N 1.683  19.738 24.780 4.709  -2.043 0.155  S01  H49 19 
H49 C02  C02  C 0 1 Y N N 2.579  20.966 24.044 6.414  -2.116 0.156  C02  H49 20 
H49 C03  C03  C 0 1 Y N N 3.876  20.742 24.325 6.944  -0.894 0.055  C03  H49 21 
H49 C04  C04  C 0 1 Y N N 4.120  19.663 25.085 6.031  0.133  -0.032 C04  H49 22 
H49 H221 H221 H 0 0 N N N 11.358 12.706 25.744 -6.675 -2.407 -1.253 H221 H49 23 
H49 H222 H222 H 0 0 N N N 12.091 13.143 24.163 -6.921 -0.666 -1.588 H222 H49 24 
H49 H211 H211 H 0 0 N N N 12.568 10.766 24.319 -8.449 -0.552 0.126  H211 H49 25 
H49 H212 H212 H 0 0 N N N 10.967 10.416 25.054 -8.204 -2.293 0.461  H212 H49 26 
H49 H18  H18  H 0 1 N N N 9.209  12.125 24.614 -4.811 -2.009 0.105  H18  H49 27 
H49 H201 H201 H 0 0 N N N 11.667 10.799 22.174 -7.440 -0.289 2.222  H201 H49 28 
H49 H202 H202 H 0 0 N N N 10.172 10.107 22.888 -6.613 -1.874 2.128  H202 H49 29 
H49 H19  H19  H 0 1 N N N 10.758 12.862 22.194 -5.856 0.659  0.815  H19  H49 30 
H49 H171 H171 H 0 0 N N N 9.751  14.604 25.113 -4.216 -0.843 -1.999 H171 H49 31 
H49 H172 H172 H 0 0 N N N 10.231 14.747 23.388 -5.008 0.640  -1.414 H172 H49 32 
H49 H16  H16  H 0 1 N N N 8.021  14.129 22.786 -3.423 0.631  0.428  H16  H49 33 
H49 H151 H151 H 0 0 N N N 8.282  16.198 24.836 -2.105 0.361  -2.195 H151 H49 34 
H49 H152 H152 H 0 0 N N N 8.499  16.385 23.062 -2.897 1.845  -1.611 H152 H49 35 
H49 H13  H13  H 0 1 N N N 6.202  16.173 25.829 -0.032 -0.414 -1.200 H13  H49 36 
H49 H11  H11  H 0 1 N N N 6.683  16.342 21.584 -1.927 3.144  0.191  H11  H49 37 
H49 H10  H10  H 0 1 N N N 4.314  16.998 21.335 0.126  3.774  1.394  H10  H49 38 
H49 H09  H09  H 0 1 N N N 2.877  17.171 23.332 2.103  2.312  1.310  H09  H49 39 
H49 H141 H141 H 0 0 N N N 1.584  18.654 27.311 4.583  2.260  -0.195 H141 H49 40 
H49 H142 H142 H 0 0 N N N 3.648  15.997 26.418 2.177  -0.939 -0.009 H142 H49 41 
H49 H04  H04  H 0 1 N N N 5.110  19.365 25.397 6.312  1.172  -0.122 H04  H49 42 
H49 H02  H02  H 0 1 N N N 2.184  21.781 23.456 6.987  -3.029 0.229  H02  H49 43 
H49 H03  H03  H 0 1 N N N 4.665  21.385 23.964 8.011  -0.725 0.038  H03  H49 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 
H49 C22 C21  SING N N 1  
H49 C22 C18  SING N N 2  
H49 C21 C20  SING N N 3  
H49 C20 N19  SING N N 4  
H49 N19 C18  SING N N 5  
H49 C18 C17  SING N N 6  
H49 C17 N16  SING N N 7  
H49 N16 C15  SING N N 8  
H49 C15 C12  SING N N 9  
H49 C12 C13  SING Y N 10 
H49 C12 C11  DOUB Y N 11 
H49 C13 C08  DOUB Y N 12 
H49 C11 C10  SING Y N 13 
H49 C10 C09  DOUB Y N 14 
H49 C09 C08  SING Y N 15 
H49 C08 N07  SING N N 16 
H49 N07 C06  SING N N 17 
H49 C06 N14  DOUB N N 18 
H49 C06 C05  SING N N 19 
H49 C05 S01  SING Y N 20 
H49 C05 C04  DOUB Y N 21 
H49 S01 C02  SING Y N 22 
H49 C02 C03  DOUB Y N 23 
H49 C03 C04  SING Y N 24 
H49 C22 H221 SING N N 25 
H49 C22 H222 SING N N 26 
H49 C21 H211 SING N N 27 
H49 C21 H212 SING N N 28 
H49 C18 H18  SING N N 29 
H49 C20 H201 SING N N 30 
H49 C20 H202 SING N N 31 
H49 N19 H19  SING N N 32 
H49 C17 H171 SING N N 33 
H49 C17 H172 SING N N 34 
H49 N16 H16  SING N N 35 
H49 C15 H151 SING N N 36 
H49 C15 H152 SING N N 37 
H49 C13 H13  SING N N 38 
H49 C11 H11  SING N N 39 
H49 C10 H10  SING N N 40 
H49 C09 H09  SING N N 41 
H49 N14 H141 SING N N 42 
H49 N07 H142 SING N N 43 
H49 C04 H04  SING N N 44 
H49 C02 H02  SING N N 45 
H49 C03 H03  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 
H49 InChI            InChI                1.03  "InChI=1S/C17H22N4S/c18-17(16-7-3-9-22-16)21-14-5-1-4-13(10-14)11-19-12-15-6-2-8-20-15/h1,3-5,7,9-10,15,19-20H,2,6,8,11-12H2,(H2,18,21)/t15-/m0/s1" 
H49 InChIKey         InChI                1.03  MRTCFHYZEYSLIF-HNNXBMFYSA-N                                                                                                                         
H49 SMILES_CANONICAL CACTVS               3.385 "N=C(Nc1cccc(CNC[C@@H]2CCCN2)c1)c3sccc3"                                                                                                            
H49 SMILES           CACTVS               3.385 "N=C(Nc1cccc(CNC[CH]2CCCN2)c1)c3sccc3"                                                                                                              
H49 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)NC(=N)c2cccs2)CNC[C@@H]3CCCN3"                                                                                                          
H49 SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)NC(=N)c2cccs2)CNCC3CCCN3"                                                                                                               
# 
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 
H49 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[3-[[[(2S)-pyrrolidin-2-yl]methylamino]methyl]phenyl]thiophene-2-carboximidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
H49 "Create component" 2015-03-22 EBI  
H49 "Initial release"  2015-06-24 RCSB 
# 
