data_7RS # _chem_comp.id 7RS _chem_comp.name "N~2~-(3,4-difluorophenyl)-N-{2-methyl-5-[(piperazin-1-yl)methyl]phenyl}glycinamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 F2 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "antagonist GW791343" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-02 _chem_comp.pdbx_modified_date 2020-06-17 _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 374.428 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7RS _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 5U1Y _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 7RS C10 C1 C 0 1 N N N -4.430 -20.794 -20.833 5.734 2.080 -0.738 C10 7RS 1 7RS N12 N1 N 0 1 N N N -3.901 -21.267 -23.144 4.692 3.745 0.724 N12 7RS 2 7RS C13 C2 C 0 1 N N N -2.591 -21.276 -22.825 3.733 2.739 1.202 C13 7RS 3 7RS C20 C3 C 0 1 Y N N -3.438 -13.835 -13.229 -3.764 0.639 -0.032 C20 7RS 4 7RS C21 C4 C 0 1 Y N N -2.715 -12.535 -13.249 -4.664 -0.417 -0.069 C21 7RS 5 7RS C22 C5 C 0 1 Y N N -1.756 -12.287 -12.280 -6.024 -0.166 -0.040 C22 7RS 6 7RS C24 C6 C 0 1 Y N N -2.185 -14.515 -11.284 -5.590 2.192 0.062 C24 7RS 7 7RS C01 C7 C 0 1 N N N -2.578 -18.411 -14.583 1.564 -4.324 1.089 C01 7RS 8 7RS C02 C8 C 0 1 Y N N -2.606 -18.711 -16.045 2.348 -3.192 0.476 C02 7RS 9 7RS C03 C9 C 0 1 Y N N -2.735 -17.668 -17.021 1.684 -2.149 -0.156 C03 7RS 10 7RS C04 C10 C 0 1 Y N N -2.754 -17.989 -18.374 2.410 -1.108 -0.720 C04 7RS 11 7RS C05 C11 C 0 1 Y N N -2.651 -19.354 -18.792 3.789 -1.113 -0.649 C05 7RS 12 7RS C06 C12 C 0 1 Y N N -2.525 -20.371 -17.840 4.448 -2.153 -0.018 C06 7RS 13 7RS C07 C13 C 0 1 Y N N -2.504 -20.048 -16.461 3.727 -3.188 0.549 C07 7RS 14 7RS C08 C14 C 0 1 N N N -2.675 -19.718 -20.344 4.578 0.017 -1.260 C08 7RS 15 7RS N09 N2 N 0 1 N N N -3.142 -20.861 -20.489 4.775 1.074 -0.260 N09 7RS 16 7RS C11 C15 C 0 1 N N N -4.639 -20.446 -22.309 5.971 3.118 0.362 C11 7RS 17 7RS C14 C16 C 0 1 N N N -2.352 -21.615 -21.366 3.496 1.701 0.102 C14 7RS 18 7RS N15 N3 N 0 1 N N N -2.840 -16.260 -16.629 0.287 -2.148 -0.227 N15 7RS 19 7RS C16 C17 C 0 1 N N N -3.994 -15.757 -16.029 -0.390 -0.984 -0.163 C16 7RS 20 7RS O17 O1 O 0 1 N N N -4.985 -16.526 -15.799 0.213 0.067 -0.128 O17 7RS 21 7RS C18 C18 C 0 1 N N N -4.059 -14.243 -15.633 -1.897 -0.989 -0.137 C18 7RS 22 7RS N19 N4 N 0 1 N N N -4.452 -14.128 -14.221 -2.389 0.389 -0.068 N19 7RS 23 7RS C23 C19 C 0 1 Y N N -1.475 -13.257 -11.294 -6.487 1.139 0.026 C23 7RS 24 7RS C25 C20 C 0 1 Y N N -3.158 -14.776 -12.262 -4.231 1.946 0.034 C25 7RS 25 7RS F26 F1 F 0 1 N N N -0.567 -13.017 -10.382 -7.815 1.383 0.054 F26 7RS 26 7RS F27 F2 F 0 1 N N N -1.083 -11.114 -12.265 -6.901 -1.193 -0.075 F27 7RS 27 7RS H1 H1 H 0 1 N N N -4.917 -20.022 -20.219 6.677 1.593 -0.987 H1 7RS 28 7RS H2 H2 H 0 1 N N N -4.897 -21.770 -20.634 5.333 2.573 -1.623 H2 7RS 29 7RS H3 H3 H 0 1 N N N -4.001 -20.942 -24.085 4.312 4.266 -0.052 H3 7RS 30 7RS H5 H5 H 0 1 N N N -2.081 -22.024 -23.449 4.134 2.246 2.087 H5 7RS 31 7RS H6 H6 H 0 1 N N N -2.171 -20.280 -23.029 2.790 3.226 1.452 H6 7RS 32 7RS H7 H7 H 0 1 N N N -2.934 -11.797 -14.006 -4.303 -1.434 -0.120 H7 7RS 33 7RS H8 H8 H 0 1 N N N -1.968 -15.253 -10.526 -5.952 3.208 0.113 H8 7RS 34 7RS H9 H9 H 0 1 N N N -3.603 -18.428 -14.185 1.419 -5.109 0.347 H9 7RS 35 7RS H10 H10 H 0 1 N N N -1.971 -19.168 -14.065 2.112 -4.726 1.941 H10 7RS 36 7RS H11 H11 H 0 1 N N N -2.139 -17.415 -14.421 0.594 -3.955 1.422 H11 7RS 37 7RS H12 H12 H 0 1 N N N -2.847 -17.206 -19.112 1.897 -0.296 -1.214 H12 7RS 38 7RS H13 H13 H 0 1 N N N -2.444 -21.401 -18.156 5.526 -2.154 0.035 H13 7RS 39 7RS H14 H14 H 0 1 N N N -2.409 -20.834 -15.726 4.244 -3.998 1.041 H14 7RS 40 7RS H15 H15 H 0 1 N N N -1.651 -19.685 -20.745 5.548 -0.355 -1.592 H15 7RS 41 7RS H16 H16 H 0 1 N N N -3.303 -18.993 -20.882 4.033 0.421 -2.113 H16 7RS 42 7RS H18 H18 H 0 1 N N N -4.332 -19.403 -22.475 6.397 2.629 1.238 H18 7RS 43 7RS H19 H19 H 0 1 N N N -5.706 -20.558 -22.553 6.660 3.881 -0.001 H19 7RS 44 7RS H20 H20 H 0 1 N N N -2.579 -22.680 -21.213 2.807 0.938 0.465 H20 7RS 45 7RS H21 H21 H 0 1 N N N -1.294 -21.428 -21.132 3.069 2.190 -0.774 H21 7RS 46 7RS H22 H22 H 0 1 N N N -2.068 -15.647 -16.795 -0.195 -2.985 -0.321 H22 7RS 47 7RS H23 H23 H 0 1 N N N -3.071 -13.782 -15.778 -2.274 -1.465 -1.042 H23 7RS 48 7RS H24 H24 H 0 1 N N N -4.799 -13.729 -16.264 -2.243 -1.543 0.735 H24 7RS 49 7RS H25 H25 H 0 1 N N N -5.135 -13.399 -14.166 -1.760 1.127 -0.046 H25 7RS 50 7RS H26 H26 H 0 1 N N N -3.688 -15.717 -12.256 -3.532 2.768 0.062 H26 7RS 51 # # 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 7RS N12 C13 SING N N 1 7RS N12 C11 SING N N 2 7RS C13 C14 SING N N 3 7RS C11 C10 SING N N 4 7RS C14 N09 SING N N 5 7RS C10 N09 SING N N 6 7RS N09 C08 SING N N 7 7RS C08 C05 SING N N 8 7RS C05 C04 DOUB Y N 9 7RS C05 C06 SING Y N 10 7RS C04 C03 SING Y N 11 7RS C06 C07 DOUB Y N 12 7RS C03 N15 SING N N 13 7RS C03 C02 DOUB Y N 14 7RS N15 C16 SING N N 15 7RS C07 C02 SING Y N 16 7RS C02 C01 SING N N 17 7RS C16 O17 DOUB N N 18 7RS C16 C18 SING N N 19 7RS C18 N19 SING N N 20 7RS N19 C20 SING N N 21 7RS C21 C20 DOUB Y N 22 7RS C21 C22 SING Y N 23 7RS C20 C25 SING Y N 24 7RS C22 F27 SING N N 25 7RS C22 C23 DOUB Y N 26 7RS C25 C24 DOUB Y N 27 7RS C23 C24 SING Y N 28 7RS C23 F26 SING N N 29 7RS C10 H1 SING N N 30 7RS C10 H2 SING N N 31 7RS N12 H3 SING N N 32 7RS C13 H5 SING N N 33 7RS C13 H6 SING N N 34 7RS C21 H7 SING N N 35 7RS C24 H8 SING N N 36 7RS C01 H9 SING N N 37 7RS C01 H10 SING N N 38 7RS C01 H11 SING N N 39 7RS C04 H12 SING N N 40 7RS C06 H13 SING N N 41 7RS C07 H14 SING N N 42 7RS C08 H15 SING N N 43 7RS C08 H16 SING N N 44 7RS C11 H18 SING N N 45 7RS C11 H19 SING N N 46 7RS C14 H20 SING N N 47 7RS C14 H21 SING N N 48 7RS N15 H22 SING N N 49 7RS C18 H23 SING N N 50 7RS C18 H24 SING N N 51 7RS N19 H25 SING N N 52 7RS C25 H26 SING N N 53 # # 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 7RS SMILES ACDLabs 12.01 "C3N(Cc1cc(c(C)cc1)NC(=O)CNc2ccc(c(c2)F)F)CCNC3" 7RS InChI InChI 1.03 "InChI=1S/C20H24F2N4O/c1-14-2-3-15(13-26-8-6-23-7-9-26)10-19(14)25-20(27)12-24-16-4-5-17(21)18(22)11-16/h2-5,10-11,23-24H,6-9,12-13H2,1H3,(H,25,27)" 7RS InChIKey InChI 1.03 GRUWKTIRBBPZSD-UHFFFAOYSA-N 7RS SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(CN2CCNCC2)cc1NC(=O)CNc3ccc(F)c(F)c3" 7RS SMILES CACTVS 3.385 "Cc1ccc(CN2CCNCC2)cc1NC(=O)CNc3ccc(F)c(F)c3" 7RS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1NC(=O)CNc2ccc(c(c2)F)F)CN3CCNCC3" 7RS SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1NC(=O)CNc2ccc(c(c2)F)F)CN3CCNCC3" # # 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 7RS "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-(3,4-difluorophenyl)-N-{2-methyl-5-[(piperazin-1-yl)methyl]phenyl}glycinamide" 7RS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[3,4-bis(fluoranyl)phenyl]amino]-~{N}-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7RS "Create component" 2016-12-02 RCSB 7RS "Modify synonyms" 2016-12-02 RCSB 7RS "Initial release" 2017-01-04 RCSB 7RS "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7RS _pdbx_chem_comp_synonyms.name "antagonist GW791343" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##