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 #