data_H2Z # _chem_comp.id H2Z _chem_comp.name "(2~{R})-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-~{N}-oxidanyl-butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H30 N4 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-09 _chem_comp.pdbx_modified_date 2019-12-13 _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 514.594 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H2Z _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 6I49 _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 H2Z N1 N1 N 0 1 N N N -0.043 38.621 -8.807 -9.722 -0.414 -0.125 N1 H2Z 1 H2Z N3 N2 N 0 1 N N N 11.361 29.367 -19.291 8.679 -1.976 -0.609 N3 H2Z 2 H2Z C4 C1 C 0 1 Y N N 7.473 34.045 -15.784 1.152 1.247 -1.175 C4 H2Z 3 H2Z C5 C2 C 0 1 Y N N 7.104 34.717 -14.657 -0.128 1.300 -1.565 C5 H2Z 4 H2Z C6 C3 C 0 1 Y N N 5.704 35.114 -14.983 -0.942 1.098 -0.361 C6 H2Z 5 H2Z C7 C4 C 0 1 N N N 4.869 35.819 -14.176 -2.372 1.074 -0.287 C7 H2Z 6 H2Z C8 C5 C 0 1 N N N 4.160 36.427 -13.421 -3.545 1.055 -0.226 C8 H2Z 7 H2Z C10 C6 C 0 1 Y N N 2.011 37.271 -12.733 -5.610 0.827 1.077 C10 H2Z 8 H2Z C13 C7 C 0 1 Y N N 3.192 38.577 -10.525 -7.117 1.189 -1.226 C13 H2Z 9 H2Z C15 C8 C 0 1 N N N 0.918 39.560 -9.673 -9.245 0.961 0.072 C15 H2Z 10 H2Z C17 C9 C 0 1 N N N -0.306 37.292 -6.799 -11.630 -1.887 -0.553 C17 H2Z 11 H2Z C20 C10 C 0 1 Y N N 5.393 34.617 -16.309 -0.069 0.937 0.671 C20 H2Z 12 H2Z C21 C11 C 0 1 N N N 6.977 33.288 -17.821 2.492 0.970 0.588 C21 H2Z 13 H2Z C22 C12 C 0 1 N N N 10.910 31.573 -20.712 7.373 0.706 -1.564 C22 H2Z 14 H2Z C24 C13 C 0 1 N N N 13.652 32.949 -18.013 6.663 -0.971 2.217 C24 H2Z 15 H2Z O5 O1 O 0 1 N N N 13.911 31.778 -20.227 6.999 1.518 1.413 O5 H2Z 16 H2Z S S1 S 0 1 N N N 13.018 32.601 -19.530 7.492 0.217 1.124 S H2Z 17 H2Z O O2 O 0 1 N N N 12.808 33.850 -20.267 8.892 -0.022 1.174 O H2Z 18 H2Z C C14 C 0 1 N N R 11.516 31.792 -19.352 6.878 -0.284 -0.508 C H2Z 19 H2Z C23 C15 C 0 1 N N N 11.753 30.370 -18.659 7.387 -1.664 -0.834 C23 H2Z 20 H2Z O4 O3 O 0 1 N N N 12.297 30.288 -17.558 6.635 -2.494 -1.300 O4 H2Z 21 H2Z O3 O4 O 0 1 N N N 11.528 28.150 -18.775 9.158 -3.273 -0.916 O3 H2Z 22 H2Z C1 C16 C 0 1 N N N 10.547 32.664 -18.444 5.348 -0.295 -0.496 C1 H2Z 23 H2Z C2 C17 C 0 1 N N N 9.193 32.104 -18.479 4.829 1.132 -0.304 C2 H2Z 24 H2Z N N3 N 0 1 N N N 8.260 32.880 -17.621 3.369 1.140 -0.415 N H2Z 25 H2Z O2 O5 O 0 1 N N N 6.295 33.086 -18.830 2.820 0.781 1.742 O2 H2Z 26 H2Z N2 N4 N 0 1 Y N N 6.574 33.988 -16.663 1.210 1.027 0.178 N2 H2Z 27 H2Z C3 C18 C 0 1 N N N 8.835 33.304 -16.220 2.586 1.340 -1.646 C3 H2Z 28 H2Z C9 C19 C 0 1 Y N N 3.387 37.164 -12.536 -4.975 1.031 -0.151 C9 H2Z 29 H2Z C12 C20 C 0 1 Y N N 3.993 37.809 -11.441 -5.741 1.213 -1.306 C12 H2Z 30 H2Z C14 C21 C 0 1 Y N N 1.830 38.680 -10.717 -7.740 0.986 -0.007 C14 H2Z 31 H2Z C11 C22 C 0 1 Y N N 1.218 38.032 -11.824 -6.988 0.806 1.141 C11 H2Z 32 H2Z C19 C23 C 0 1 N N N -0.641 37.639 -9.614 -9.306 -1.281 0.988 C19 H2Z 33 H2Z C18 C24 C 0 1 N N N -1.729 36.891 -8.789 -9.772 -2.713 0.714 C18 H2Z 34 H2Z O1 O6 O 0 1 N N N -1.113 36.300 -7.553 -11.189 -2.720 0.524 O1 H2Z 35 H2Z C16 C25 C 0 1 N N N 0.683 38.001 -7.758 -11.183 -0.446 -0.292 C16 H2Z 36 H2Z H25 H2 H 0 1 N N N 10.922 29.477 -20.183 9.281 -1.312 -0.237 H25 H2Z 37 H2Z H6 H3 H 0 1 N N N 7.676 34.911 -13.762 -0.491 1.461 -2.570 H6 H2Z 38 H2Z H7 H4 H 0 1 N N N 1.546 36.778 -13.574 -5.024 0.681 1.972 H7 H2Z 39 H2Z H10 H5 H 0 1 N N N 3.658 39.073 -9.686 -7.711 1.329 -2.117 H10 H2Z 40 H2Z H11 H6 H 0 1 N N N 1.584 40.114 -8.995 -9.660 1.604 -0.704 H11 H2Z 41 H2Z H12 H7 H 0 1 N N N 0.304 40.271 -10.245 -9.564 1.320 1.050 H12 H2Z 42 H2Z H16 H8 H 0 1 N N N 0.258 36.778 -6.007 -11.194 -2.240 -1.487 H16 H2Z 43 H2Z H15 H9 H 0 1 N N N -0.975 38.039 -6.347 -12.717 -1.925 -0.621 H15 H2Z 44 H2Z H21 H10 H 0 1 N N N 4.477 34.713 -16.874 -0.336 0.766 1.704 H21 H2Z 45 H2Z H22 H11 H 0 1 N N N 9.946 31.054 -20.605 8.463 0.714 -1.573 H22 H2Z 46 H2Z H24 H12 H 0 1 N N N 10.751 32.544 -21.203 7.004 0.405 -2.545 H24 H2Z 47 H2Z H23 H13 H 0 1 N N N 11.590 30.960 -21.322 7.004 1.704 -1.328 H23 H2Z 48 H2Z H27 H14 H 0 1 N N N 13.811 32.013 -17.458 5.583 -0.865 2.115 H27 H2Z 49 H2Z H29 H15 H 0 1 N N N 14.612 33.474 -18.128 6.957 -1.984 1.942 H29 H2Z 50 H2Z H28 H16 H 0 1 N N N 12.949 33.589 -17.460 6.952 -0.776 3.250 H28 H2Z 51 H2Z H26 H17 H 0 1 N N N 11.956 28.220 -17.930 10.096 -3.402 -0.720 H26 H2Z 52 H2Z H H18 H 0 1 N N N 10.917 32.660 -17.408 4.980 -0.691 -1.442 H H2Z 53 H2Z H1 H19 H 0 1 N N N 10.524 33.697 -18.822 4.996 -0.923 0.322 H1 H2Z 54 H2Z H2 H20 H 0 1 N N N 8.825 32.123 -19.515 5.121 1.495 0.682 H2 H2Z 55 H2Z H3 H21 H 0 1 N N N 9.227 31.064 -18.121 5.255 1.780 -1.070 H3 H2Z 56 H2Z H5 H22 H 0 1 N N N 9.092 32.449 -15.577 2.799 0.551 -2.368 H5 H2Z 57 H2Z H4 H23 H 0 1 N N N 9.698 33.983 -16.290 2.792 2.320 -2.076 H4 H2Z 58 H2Z H9 H24 H 0 1 N N N 5.059 37.727 -11.289 -5.256 1.371 -2.258 H9 H2Z 59 H2Z H8 H25 H 0 1 N N N 0.152 38.116 -11.977 -7.481 0.648 2.089 H8 H2Z 60 H2Z H20 H26 H 0 1 N N N -1.106 38.116 -10.490 -8.220 -1.262 1.077 H20 H2Z 61 H2Z H19 H27 H 0 1 N N N 0.124 36.923 -9.949 -9.754 -0.923 1.915 H19 H2Z 62 H2Z H17 H28 H 0 1 N N N -2.520 37.599 -8.500 -9.282 -3.090 -0.184 H17 H2Z 63 H2Z H18 H29 H 0 1 N N N -2.163 36.087 -9.401 -9.516 -3.348 1.562 H18 H2Z 64 H2Z H14 H30 H 0 1 N N N 1.379 37.261 -8.180 -11.661 -0.075 0.615 H14 H2Z 65 H2Z H13 H31 H 0 1 N N N 1.250 38.763 -7.203 -11.466 0.181 -1.137 H13 H2Z 66 # # 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 H2Z C22 C SING N N 1 H2Z O S DOUB N N 2 H2Z O5 S DOUB N N 3 H2Z S C SING N N 4 H2Z S C24 SING N N 5 H2Z C C23 SING N N 6 H2Z C C1 SING N N 7 H2Z N3 O3 SING N N 8 H2Z N3 C23 SING N N 9 H2Z O2 C21 DOUB N N 10 H2Z C23 O4 DOUB N N 11 H2Z C2 C1 SING N N 12 H2Z C2 N SING N N 13 H2Z C21 N SING N N 14 H2Z C21 N2 SING N N 15 H2Z N C3 SING N N 16 H2Z N2 C20 SING Y N 17 H2Z N2 C4 SING Y N 18 H2Z C20 C6 DOUB Y N 19 H2Z C3 C4 SING N N 20 H2Z C4 C5 DOUB Y N 21 H2Z C6 C5 SING Y N 22 H2Z C6 C7 SING N N 23 H2Z C7 C8 TRIP N N 24 H2Z C8 C9 SING N N 25 H2Z C10 C9 DOUB Y N 26 H2Z C10 C11 SING Y N 27 H2Z C9 C12 SING Y N 28 H2Z C11 C14 DOUB Y N 29 H2Z C12 C13 DOUB Y N 30 H2Z C14 C13 SING Y N 31 H2Z C14 C15 SING N N 32 H2Z C15 N1 SING N N 33 H2Z C19 N1 SING N N 34 H2Z C19 C18 SING N N 35 H2Z N1 C16 SING N N 36 H2Z C18 O1 SING N N 37 H2Z C16 C17 SING N N 38 H2Z O1 C17 SING N N 39 H2Z N3 H25 SING N N 40 H2Z C5 H6 SING N N 41 H2Z C10 H7 SING N N 42 H2Z C13 H10 SING N N 43 H2Z C15 H11 SING N N 44 H2Z C15 H12 SING N N 45 H2Z C17 H16 SING N N 46 H2Z C17 H15 SING N N 47 H2Z C20 H21 SING N N 48 H2Z C22 H22 SING N N 49 H2Z C22 H24 SING N N 50 H2Z C22 H23 SING N N 51 H2Z C24 H27 SING N N 52 H2Z C24 H29 SING N N 53 H2Z C24 H28 SING N N 54 H2Z O3 H26 SING N N 55 H2Z C1 H SING N N 56 H2Z C1 H1 SING N N 57 H2Z C2 H2 SING N N 58 H2Z C2 H3 SING N N 59 H2Z C3 H5 SING N N 60 H2Z C3 H4 SING N N 61 H2Z C12 H9 SING N N 62 H2Z C11 H8 SING N N 63 H2Z C19 H20 SING N N 64 H2Z C19 H19 SING N N 65 H2Z C18 H17 SING N N 66 H2Z C18 H18 SING N N 67 H2Z C16 H14 SING N N 68 H2Z C16 H13 SING N N 69 # # 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 H2Z InChI InChI 1.03 "InChI=1S/C25H30N4O6S/c1-25(23(30)26-32,36(2,33)34)9-10-28-18-22-15-21(17-29(22)24(28)31)8-5-19-3-6-20(7-4-19)16-27-11-13-35-14-12-27/h3-4,6-7,15,17,32H,9-14,16,18H2,1-2H3,(H,26,30)/t25-/m1/s1" H2Z InChIKey InChI 1.03 HKFPYIZPYVWIPB-RUZDIDTESA-N H2Z SMILES_CANONICAL CACTVS 3.385 "C[C@@](CCN1Cc2cc(cn2C1=O)C#Cc3ccc(CN4CCOCC4)cc3)(C(=O)NO)[S](C)(=O)=O" H2Z SMILES CACTVS 3.385 "C[C](CCN1Cc2cc(cn2C1=O)C#Cc3ccc(CN4CCOCC4)cc3)(C(=O)NO)[S](C)(=O)=O" H2Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@](CCN1Cc2cc(cn2C1=O)C#Cc3ccc(cc3)CN4CCOCC4)(C(=O)NO)S(=O)(=O)C" H2Z SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCN1Cc2cc(cn2C1=O)C#Cc3ccc(cc3)CN4CCOCC4)(C(=O)NO)S(=O)(=O)C" # _pdbx_chem_comp_identifier.comp_id H2Z _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{R})-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-~{N}-oxidanyl-butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H2Z "Create component" 2018-11-09 EBI H2Z "Initial release" 2019-12-18 RCSB ##