data_G7H # _chem_comp.id G7H _chem_comp.name "(2~{R})-~{N}-[4-ethanoyl-5-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]piperazine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-29 _chem_comp.pdbx_modified_date 2019-02-15 _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 413.493 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G7H _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 6HIC _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 G7H N N1 N 0 1 N N N 32.231 -42.565 152.256 -6.674 0.783 -0.620 N G7H 1 G7H CA C1 C 0 1 N N R 30.885 -42.089 151.908 -5.836 -0.410 -0.441 CA G7H 2 G7H C C2 C 0 1 N N N 30.182 -43.132 151.041 -4.402 0.007 -0.244 C G7H 3 G7H O O1 O 0 1 N N N 30.680 -44.251 150.903 -4.142 1.138 0.108 O G7H 4 G7H CB C3 C 0 1 N N N 30.041 -41.924 153.183 -6.315 -1.187 0.788 CB G7H 5 G7H CAA C4 C 0 1 N N N 23.784 -44.718 148.235 -0.736 3.327 0.806 CAA G7H 6 G7H CAE C5 C 0 1 Y N N 25.903 -46.639 146.889 2.492 -1.289 0.708 CAE G7H 7 G7H CAF C6 C 0 1 Y N N 26.882 -47.630 148.827 2.626 0.670 -0.704 CAF G7H 8 G7H CAG C7 C 0 1 Y N N 25.643 -47.908 146.380 3.868 -1.348 0.749 CAG G7H 9 G7H CAH C8 C 0 1 Y N N 26.637 -48.901 148.321 4.001 0.602 -0.663 CAH G7H 10 G7H CAI C9 C 0 1 N N N 24.785 -51.741 145.054 8.215 -1.434 0.181 CAI G7H 11 G7H CAJ C10 C 0 1 N N N 32.023 -41.478 154.453 -8.564 -0.366 0.431 CAJ G7H 12 G7H CAK C11 C 0 1 N N N 32.871 -41.618 153.193 -8.085 0.411 -0.798 CAK G7H 13 G7H CAL C12 C 0 1 N N N 25.468 -52.493 146.186 8.283 0.064 -0.197 CAL G7H 14 G7H CAM C13 C 0 1 N N N 25.541 -50.435 145.093 6.781 -1.551 0.744 CAM G7H 15 G7H CAT C14 C 0 1 N N N 24.845 -43.753 148.784 0.161 2.130 0.619 CAT G7H 16 G7H CAU C15 C 0 1 N N N 25.720 -51.478 147.120 6.840 0.456 -0.422 CAU G7H 17 G7H CAW C16 C 0 1 Y N N 26.512 -46.478 148.141 1.859 -0.279 -0.023 CAW G7H 18 G7H CAX C17 C 0 1 Y N N 26.005 -49.052 147.087 4.627 -0.405 0.065 CAX G7H 19 G7H CAY C18 C 0 1 Y N N 28.173 -43.540 149.866 -2.086 -0.492 -0.278 CAY G7H 20 G7H CAZ C19 C 0 1 Y N N 26.130 -44.144 148.987 -0.389 0.888 0.220 CAZ G7H 21 G7H CBA C20 C 0 1 Y N N 26.822 -45.296 148.719 0.388 -0.216 -0.074 CBA G7H 22 G7H NAO N2 N 0 1 Y N N 26.897 -43.220 149.618 -1.703 0.685 0.094 NAO G7H 23 G7H NAP N3 N 0 1 N N N 30.673 -40.984 154.124 -7.726 -1.559 0.610 NAP G7H 24 G7H NAR N4 N 0 1 N N N 28.999 -42.711 150.525 -3.407 -0.876 -0.459 NAR G7H 25 G7H NBC N5 N 0 1 N N N 25.764 -50.259 146.555 6.021 -0.468 0.110 NBC G7H 26 G7H OAB O2 O 0 1 N N N 24.478 -42.626 149.143 1.356 2.231 0.812 OAB G7H 27 G7H OAC O3 O 0 1 N N N 25.882 -51.707 148.316 6.474 1.459 -0.998 OAC G7H 28 G7H SAS S1 S 0 1 Y N N 28.448 -45.077 149.341 -0.691 -1.534 -0.528 SAS G7H 29 G7H H1 H1 H 0 1 N N N 32.164 -43.465 152.688 -6.564 1.422 0.154 H1 G7H 30 G7H H3 H3 H 0 1 N N N 30.938 -41.130 151.371 -5.913 -1.044 -1.324 H3 G7H 31 G7H H4 H4 H 0 1 N N N 29.047 -41.542 152.908 -5.713 -2.088 0.906 H4 G7H 32 G7H H5 H5 H 0 1 N N N 29.935 -42.904 153.672 -6.213 -0.563 1.676 H5 G7H 33 G7H H6 H6 H 0 1 N N N 22.800 -44.227 148.247 -1.089 3.359 1.836 H6 G7H 34 G7H H7 H7 H 0 1 N N N 24.042 -44.998 147.203 -0.178 4.237 0.584 H7 G7H 35 G7H H8 H8 H 0 1 N N N 23.750 -45.621 148.862 -1.589 3.250 0.131 H8 G7H 36 G7H H9 H9 H 0 1 N N N 25.632 -45.767 146.312 1.904 -2.025 1.236 H9 G7H 37 G7H H10 H10 H 0 1 N N N 27.375 -47.534 149.783 2.141 1.452 -1.270 H10 G7H 38 G7H H11 H11 H 0 1 N N N 25.153 -48.007 145.423 4.357 -2.128 1.314 H11 G7H 39 G7H H12 H12 H 0 1 N N N 26.936 -49.773 148.884 4.594 1.330 -1.196 H12 G7H 40 G7H H13 H13 H 0 1 N N N 23.713 -51.595 145.252 8.341 -2.064 -0.699 H13 G7H 41 G7H H14 H14 H 0 1 N N N 24.913 -52.255 144.090 8.955 -1.678 0.943 H14 G7H 42 G7H H15 H15 H 0 1 N N N 31.938 -42.460 154.942 -8.487 0.268 1.315 H15 G7H 43 G7H H16 H16 H 0 1 N N N 32.510 -40.768 155.138 -9.601 -0.667 0.289 H16 G7H 44 G7H H17 H17 H 0 1 N N N 33.869 -41.993 153.465 -8.687 1.312 -0.915 H17 G7H 45 G7H H18 H18 H 0 1 N N N 32.968 -40.635 152.708 -8.187 -0.213 -1.685 H18 G7H 46 G7H H19 H19 H 0 1 N N N 24.806 -53.264 146.607 8.714 0.644 0.619 H19 G7H 47 G7H H20 H20 H 0 1 N N N 26.404 -52.960 145.845 8.863 0.201 -1.110 H20 G7H 48 G7H H21 H21 H 0 1 N N N 26.494 -50.507 144.548 6.351 -2.517 0.482 H21 G7H 49 G7H H22 H22 H 0 1 N N N 24.941 -49.612 144.677 6.790 -1.422 1.827 H22 G7H 50 G7H H23 H23 H 0 1 N N N 30.739 -40.080 153.702 -7.836 -2.198 -0.163 H23 G7H 51 G7H H25 H25 H 0 1 N N N 28.734 -41.753 150.639 -3.615 -1.781 -0.741 H25 G7H 52 # 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 G7H CAI CAM SING N N 1 G7H CAI CAL SING N N 2 G7H CAM NBC SING N N 3 G7H CAL CAU SING N N 4 G7H CAG CAE DOUB Y N 5 G7H CAG CAX SING Y N 6 G7H NBC CAX SING N N 7 G7H NBC CAU SING N N 8 G7H CAE CAW SING Y N 9 G7H CAX CAH DOUB Y N 10 G7H CAU OAC DOUB N N 11 G7H CAW CBA SING N N 12 G7H CAW CAF DOUB Y N 13 G7H CAA CAT SING N N 14 G7H CAH CAF SING Y N 15 G7H CBA CAZ DOUB Y N 16 G7H CBA SAS SING Y N 17 G7H CAT CAZ SING N N 18 G7H CAT OAB DOUB N N 19 G7H CAZ NAO SING Y N 20 G7H SAS CAY SING Y N 21 G7H NAO CAY DOUB Y N 22 G7H CAY NAR SING N N 23 G7H NAR C SING N N 24 G7H O C DOUB N N 25 G7H C CA SING N N 26 G7H CA N SING N N 27 G7H CA CB SING N N 28 G7H N CAK SING N N 29 G7H CB NAP SING N N 30 G7H CAK CAJ SING N N 31 G7H NAP CAJ SING N N 32 G7H N H1 SING N N 33 G7H CA H3 SING N N 34 G7H CB H4 SING N N 35 G7H CB H5 SING N N 36 G7H CAA H6 SING N N 37 G7H CAA H7 SING N N 38 G7H CAA H8 SING N N 39 G7H CAE H9 SING N N 40 G7H CAF H10 SING N N 41 G7H CAG H11 SING N N 42 G7H CAH H12 SING N N 43 G7H CAI H13 SING N N 44 G7H CAI H14 SING N N 45 G7H CAJ H15 SING N N 46 G7H CAJ H16 SING N N 47 G7H CAK H17 SING N N 48 G7H CAK H18 SING N N 49 G7H CAL H19 SING N N 50 G7H CAL H20 SING N N 51 G7H CAM H21 SING N N 52 G7H CAM H22 SING N N 53 G7H NAP H23 SING N N 54 G7H NAR H25 SING N N 55 # 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 G7H InChI InChI 1.03 "InChI=1S/C20H23N5O3S/c1-12(26)17-18(13-4-6-14(7-5-13)25-10-2-3-16(25)27)29-20(23-17)24-19(28)15-11-21-8-9-22-15/h4-7,15,21-22H,2-3,8-11H2,1H3,(H,23,24,28)/t15-/m1/s1" G7H InChIKey InChI 1.03 OKMNIGWEMMUEAF-OAHLLOKOSA-N G7H SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1nc(NC(=O)[C@H]2CNCCN2)sc1c3ccc(cc3)N4CCCC4=O" G7H SMILES CACTVS 3.385 "CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3ccc(cc3)N4CCCC4=O" G7H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)c1c(sc(n1)NC(=O)[C@H]2CNCCN2)c3ccc(cc3)N4CCCC4=O" G7H SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)c1c(sc(n1)NC(=O)C2CNCCN2)c3ccc(cc3)N4CCCC4=O" # 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 G7H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-~{N}-[4-ethanoyl-5-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]piperazine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G7H "Create component" 2018-08-29 RCSB G7H "Initial release" 2019-02-20 RCSB #