data_ARR # _chem_comp.id ARR _chem_comp.name "N-(4-{2-[(3-CHLOROBENZYL)AMINO]ETHYL}PHENYL)THIOPHENE-2-CARBOXIMIDAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 Cl N3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N-(4-(2-((3-CHLOROPHENYLMETHYL)AMINO)ETHYL)PHENYL)-2-THIOPHECARBOXAMIDINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-02-18 _chem_comp.pdbx_modified_date 2021-03-01 _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 369.911 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ARR _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 1VAF _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 ARR S S S 0 1 Y N N -55.637 133.731 47.236 -1.164 0.945 -7.438 S ARR 1 ARR C1 C1 C 0 1 Y N N -55.092 132.413 46.874 -0.576 1.001 -9.068 C1 ARR 2 ARR C2 C2 C 0 1 Y N N -54.396 132.434 45.745 0.610 0.348 -8.992 C2 ARR 3 ARR C3 C3 C 0 1 Y N N -54.403 133.672 45.272 1.027 -0.145 -7.778 C3 ARR 4 ARR C4 C4 C 0 1 Y N N -55.124 134.495 46.088 0.189 0.052 -6.695 C4 ARR 5 ARR C5 C5 C 0 1 N N N -55.324 135.864 45.936 0.370 -0.361 -5.295 C5 ARR 6 ARR N3 N3 N 0 1 N N N -55.834 136.574 46.902 1.443 -1.016 -4.941 N3 ARR 7 ARR N1 N1 N 0 1 N N N -55.107 136.521 44.756 -0.595 -0.057 -4.355 N1 ARR 8 ARR C6 C6 C 0 1 Y N N -54.059 136.325 43.865 -0.375 -0.353 -3.007 C6 ARR 9 ARR C10 C10 C 0 1 Y N N -52.924 135.478 44.176 0.909 -0.297 -2.483 C10 ARR 10 ARR C11 C11 C 0 1 Y N N -51.878 135.290 43.242 1.123 -0.590 -1.150 C11 ARR 11 ARR C9 C9 C 0 1 Y N N -51.922 135.935 41.980 0.060 -0.939 -0.338 C9 ARR 12 ARR C8 C8 C 0 1 Y N N -53.044 136.766 41.680 -1.219 -1.000 -0.858 C8 ARR 13 ARR C7 C7 C 0 1 Y N N -54.112 136.973 42.595 -1.441 -0.703 -2.188 C7 ARR 14 ARR C12 C12 C 0 1 N N N -50.818 135.740 40.976 0.297 -1.258 1.115 C12 ARR 15 ARR C13 C13 C 0 1 N N N -50.269 137.069 40.454 0.180 0.021 1.944 C13 ARR 16 ARR N2 N2 N 0 1 N N N -48.903 136.879 40.041 0.411 -0.289 3.361 N2 ARR 17 ARR C14 C14 C 0 1 N N N -48.639 137.300 38.681 0.285 0.975 4.097 C14 ARR 18 ARR C15 C15 C 0 1 Y N N -47.502 136.505 38.061 0.512 0.726 5.566 C15 ARR 19 ARR C20 C20 C 0 1 Y N N -47.361 135.097 38.322 -0.553 0.403 6.385 C20 ARR 20 ARR C19 C19 C 0 1 Y N N -46.295 134.352 37.736 -0.345 0.181 7.735 C19 ARR 21 ARR C18 C18 C 0 1 Y N N -45.358 135.007 36.883 0.930 0.270 8.262 C18 ARR 22 ARR C17 C17 C 0 1 Y N N -45.488 136.403 36.616 1.996 0.586 7.441 C17 ARR 23 ARR C16 C16 C 0 1 Y N N -46.550 137.142 37.201 1.787 0.813 6.093 C16 ARR 24 ARR CL CL CL 0 0 N N N -46.138 132.662 38.059 -1.684 -0.215 8.766 CL ARR 25 ARR H1 H1 H 0 1 N N N -55.199 131.460 47.420 -1.042 1.447 -9.934 H1 ARR 26 ARR H2 H2 H 0 1 N N N -53.896 131.569 45.279 1.221 0.220 -9.873 H2 ARR 27 ARR H3 H3 H 0 1 N N N -53.889 133.971 44.343 1.965 -0.670 -7.675 H3 ARR 28 ARR HN3 HN3 H 0 1 N N N -55.552 137.198 46.146 2.121 -1.230 -5.601 HN3 ARR 29 ARR HN1 HN1 H 0 1 N N N -55.098 137.515 44.985 -1.425 0.360 -4.631 HN1 ARR 30 ARR H10 H10 H 0 1 N N N -52.854 134.963 45.149 1.740 -0.024 -3.116 H10 ARR 31 ARR H11 H11 H 0 1 N N N -51.026 134.639 43.499 2.122 -0.546 -0.742 H11 ARR 32 ARR H8 H8 H 0 1 N N N -53.088 137.270 40.700 -2.048 -1.273 -0.221 H8 ARR 33 ARR H7 H7 H 0 1 N N N -54.962 137.622 42.326 -2.441 -0.747 -2.592 H7 ARR 34 ARR H121 1H12 H 0 0 N N N -51.147 135.083 40.138 1.295 -1.680 1.236 H121 ARR 35 ARR H122 2H12 H 0 0 N N N -50.003 135.103 41.392 -0.445 -1.980 1.454 H122 ARR 36 ARR H131 1H13 H 0 0 N N N -50.378 137.895 41.195 -0.817 0.443 1.823 H131 ARR 37 ARR H132 2H13 H 0 0 N N N -50.902 137.502 39.645 0.923 0.743 1.605 H132 ARR 38 ARR HN2 HN2 H 0 1 N N N -48.618 135.909 40.179 1.375 -0.577 3.441 HN2 ARR 39 ARR H141 1H14 H 0 0 N N N -48.448 138.397 38.624 -0.713 1.384 3.948 H141 ARR 40 ARR H142 2H14 H 0 0 N N N -49.559 137.252 38.054 1.027 1.684 3.730 H142 ARR 41 ARR H20 H20 H 0 1 N N N -48.080 134.582 38.981 -1.549 0.334 5.974 H20 ARR 42 ARR H18 H18 H 0 1 N N N -44.532 134.434 36.430 1.094 0.092 9.314 H18 ARR 43 ARR H17 H17 H 0 1 N N N -44.766 136.912 35.956 2.992 0.655 7.852 H17 ARR 44 ARR H16 H16 H 0 1 N N N -46.636 138.220 36.986 2.620 1.061 5.452 H16 ARR 45 # # 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 ARR S C1 SING Y N 1 ARR S C4 SING Y N 2 ARR C1 C2 DOUB Y N 3 ARR C1 H1 SING N N 4 ARR C2 C3 SING Y N 5 ARR C2 H2 SING N N 6 ARR C3 C4 DOUB Y N 7 ARR C3 H3 SING N N 8 ARR C4 C5 SING N N 9 ARR C5 N3 DOUB N Z 10 ARR C5 N1 SING N N 11 ARR N3 HN3 SING N N 12 ARR N1 C6 SING N N 13 ARR N1 HN1 SING N N 14 ARR C6 C10 DOUB Y N 15 ARR C6 C7 SING Y N 16 ARR C10 C11 SING Y N 17 ARR C10 H10 SING N N 18 ARR C11 C9 DOUB Y N 19 ARR C11 H11 SING N N 20 ARR C9 C8 SING Y N 21 ARR C9 C12 SING N N 22 ARR C8 C7 DOUB Y N 23 ARR C8 H8 SING N N 24 ARR C7 H7 SING N N 25 ARR C12 C13 SING N N 26 ARR C12 H121 SING N N 27 ARR C12 H122 SING N N 28 ARR C13 N2 SING N N 29 ARR C13 H131 SING N N 30 ARR C13 H132 SING N N 31 ARR N2 C14 SING N N 32 ARR N2 HN2 SING N N 33 ARR C14 C15 SING N N 34 ARR C14 H141 SING N N 35 ARR C14 H142 SING N N 36 ARR C15 C20 DOUB Y N 37 ARR C15 C16 SING Y N 38 ARR C20 C19 SING Y N 39 ARR C20 H20 SING N N 40 ARR C19 C18 DOUB Y N 41 ARR C19 CL SING N N 42 ARR C18 C17 SING Y N 43 ARR C18 H18 SING N N 44 ARR C17 C16 DOUB Y N 45 ARR C17 H17 SING N N 46 ARR C16 H16 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 ARR SMILES ACDLabs 10.04 "Clc1cccc(c1)CNCCc3ccc(NC(=[N@H])c2sccc2)cc3" ARR SMILES_CANONICAL CACTVS 3.341 "Clc1cccc(CNCCc2ccc(NC(=N)c3sccc3)cc2)c1" ARR SMILES CACTVS 3.341 "Clc1cccc(CNCCc2ccc(NC(=N)c3sccc3)cc2)c1" ARR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(/c1cccs1)\Nc2ccc(cc2)CCNCc3cccc(c3)Cl" ARR SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(c1cccs1)Nc2ccc(cc2)CCNCc3cccc(c3)Cl" ARR InChI InChI 1.03 "InChI=1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)" ARR InChIKey InChI 1.03 ZZVGLDBDDYESAB-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 ARR "SYSTEMATIC NAME" ACDLabs 10.04 "N-(4-{2-[(3-chlorobenzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide" ARR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[4-[2-[(3-chlorophenyl)methylamino]ethyl]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 ARR "Create component" 2004-02-18 RCSB ARR "Modify descriptor" 2011-06-04 RCSB ARR "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ARR _pdbx_chem_comp_synonyms.name "N-(4-(2-((3-CHLOROPHENYLMETHYL)AMINO)ETHYL)PHENYL)-2-THIOPHECARBOXAMIDINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##