data_H2H # _chem_comp.id H2H _chem_comp.name "(2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 F N3 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 439.458 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H2H _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 6I48 _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 H2H C7 C1 C 0 1 Y N N 3.480 -0.565 4.011 1.326 -0.717 0.709 C7 H2H 1 H2H C8 C2 C 0 1 N N N 3.698 -0.395 5.469 -0.102 -0.930 1.161 C8 H2H 2 H2H C9 C3 C 0 1 N N N 5.733 -0.783 4.289 0.015 -0.761 -1.096 C9 H2H 3 H2H C10 C4 C 0 1 N N N 5.825 -0.421 6.801 -2.313 -1.116 -0.236 C10 H2H 4 H2H C11 C5 C 0 1 N N N 6.162 1.079 6.891 -2.999 0.251 -0.187 C11 H2H 5 H2H C12 C6 C 0 1 N N R 7.109 1.589 8.005 -4.493 0.083 -0.470 C12 H2H 6 H2H C13 C7 C 0 1 N N N 6.561 1.200 9.361 -5.144 1.439 -0.558 C13 H2H 7 H2H C14 C8 C 0 1 N N N 5.888 4.057 7.782 -4.826 0.122 2.328 C14 H2H 8 H2H C15 C9 C 0 1 N N N 8.452 0.881 7.838 -4.681 -0.661 -1.794 C15 H2H 9 H2H C19 C10 C 0 1 Y N N 4.421 -0.919 2.013 2.558 -0.427 -1.133 C19 H2H 10 H2H C20 C11 C 0 1 Y N N 3.059 -0.793 1.817 3.411 -0.398 -0.078 C20 H2H 11 H2H C21 C12 C 0 1 Y N N 2.461 -0.558 3.069 2.594 -0.584 1.124 C21 H2H 12 H2H C22 C13 C 0 1 Y N N 2.443 -0.835 0.465 4.882 -0.210 -0.130 C22 H2H 13 H2H C23 C14 C 0 1 Y N N 3.094 -0.202 -0.590 5.654 -0.983 -0.995 C23 H2H 14 H2H O2 O1 O 0 1 N N N 8.190 3.703 6.862 -6.669 -0.835 0.703 O2 H2H 15 H2H N1 N1 N 0 1 N N N 5.175 -0.574 5.494 -0.865 -0.941 -0.098 N1 H2H 16 H2H C24 C15 C 0 1 Y N N 2.549 -0.217 -1.854 7.022 -0.806 -1.042 C24 H2H 17 H2H O3 O2 O 0 1 N N N 7.977 3.670 9.190 -4.601 -2.125 0.968 O3 H2H 18 H2H C25 C16 C 0 1 Y N N 1.328 -0.817 -2.086 7.630 0.141 -0.230 C25 H2H 19 H2H C26 C17 C 0 1 Y N N 0.649 -1.432 -1.049 6.865 0.914 0.633 C26 H2H 20 H2H C27 C18 C 0 1 Y N N 1.159 -1.448 0.214 5.495 0.746 0.682 C27 H2H 21 H2H C30 C19 C 0 1 N N N -0.396 -1.427 -3.751 9.537 1.304 0.584 C30 H2H 22 H2H O4 O3 O 0 1 N N N 5.486 1.599 9.812 -4.460 2.433 -0.683 O4 H2H 23 H2H N2 N2 N 0 1 N N N 7.263 0.411 10.050 -6.486 1.548 -0.498 N2 H2H 24 H2H O5 O4 O 0 1 N N N 6.680 0.101 11.269 -7.097 2.822 -0.581 O5 H2H 25 H2H S1 S1 S 0 1 N N N 7.350 3.293 7.955 -5.258 -0.869 0.872 S1 H2H 26 H2H O18 O5 O 0 1 N N N 6.964 -0.967 3.958 -0.298 -0.720 -2.269 O18 H2H 27 H2H N6 N3 N 0 1 Y N N 4.606 -0.768 3.350 1.281 -0.623 -0.658 N6 H2H 28 H2H F28 F1 F 0 1 N N N 0.506 -2.037 1.211 4.750 1.498 1.521 F28 H2H 29 H2H O29 O6 O 0 1 N N N 0.829 -0.800 -3.373 8.977 0.312 -0.279 O29 H2H 30 H2H H82 H1 H 0 1 N N N 3.396 0.603 5.820 -0.202 -1.883 1.679 H82 H2H 31 H2H H81 H2 H 0 1 N N N 3.177 -1.164 6.058 -0.428 -0.109 1.800 H81 H2H 32 H2H H102 H3 H 0 0 N N N 5.142 -0.715 7.612 -2.683 -1.737 0.579 H102 H2H 33 H2H H101 H4 H 0 0 N N N 6.740 -1.029 6.854 -2.532 -1.598 -1.189 H101 H2H 34 H2H H112 H5 H 0 0 N N N 6.619 1.361 5.931 -2.863 0.690 0.801 H112 H2H 35 H2H H111 H6 H 0 0 N N N 5.208 1.613 7.014 -2.558 0.906 -0.939 H111 H2H 36 H2H H142 H7 H 0 0 N N N 5.220 3.763 8.605 -5.234 -0.349 3.223 H142 H2H 37 H2H H141 H8 H 0 0 N N N 6.039 5.146 7.803 -3.741 0.187 2.415 H141 H2H 38 H2H H143 H9 H 0 0 N N N 5.435 3.768 6.822 -5.243 1.124 2.223 H143 H2H 39 H2H H153 H10 H 0 0 N N N 9.148 1.224 8.618 -4.210 -1.642 -1.730 H153 H2H 40 H2H H152 H11 H 0 0 N N N 8.307 -0.206 7.928 -5.746 -0.781 -1.995 H152 H2H 41 H2H H151 H12 H 0 0 N N N 8.869 1.114 6.847 -4.221 -0.089 -2.600 H151 H2H 42 H2H H19 H13 H 0 1 N N N 5.177 -1.099 1.263 2.835 -0.317 -2.171 H19 H2H 43 H2H H21 H14 H 0 1 N N N 1.410 -0.402 3.260 2.944 -0.608 2.145 H21 H2H 44 H2H H23 H15 H 0 1 N N N 4.032 0.304 -0.416 5.182 -1.721 -1.627 H23 H2H 45 H2H H24 H16 H 0 1 N N N 3.082 0.245 -2.672 7.620 -1.405 -1.712 H24 H2H 46 H2H H26 H17 H 0 1 N N N -0.301 -1.907 -1.244 7.341 1.650 1.264 H26 H2H 47 H2H H302 H18 H 0 0 N N N -0.572 -1.272 -4.826 9.110 2.277 0.344 H302 H2H 48 H2H H301 H19 H 0 0 N N N -0.336 -2.505 -3.542 9.312 1.053 1.620 H301 H2H 49 H2H H303 H20 H 0 0 N N N -1.225 -0.988 -3.177 10.618 1.337 0.445 H303 H2H 50 H2H H1 H21 H 0 1 N N N 8.145 0.048 9.750 -7.033 0.753 -0.398 H1 H2H 51 H2H HO5 H22 H 0 1 N N N 5.849 0.554 11.347 -8.062 2.800 -0.529 HO5 H2H 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 H2H C30 O29 SING N N 1 H2H O29 C25 SING N N 2 H2H C25 C24 DOUB Y N 3 H2H C25 C26 SING Y N 4 H2H C24 C23 SING Y N 5 H2H C26 C27 DOUB Y N 6 H2H C23 C22 DOUB Y N 7 H2H C27 C22 SING Y N 8 H2H C27 F28 SING N N 9 H2H C22 C20 SING N N 10 H2H C20 C19 DOUB Y N 11 H2H C20 C21 SING Y N 12 H2H C19 N6 SING Y N 13 H2H C21 C7 DOUB Y N 14 H2H N6 C7 SING Y N 15 H2H N6 C9 SING N N 16 H2H O18 C9 DOUB N N 17 H2H C7 C8 SING N N 18 H2H C9 N1 SING N N 19 H2H C8 N1 SING N N 20 H2H N1 C10 SING N N 21 H2H C10 C11 SING N N 22 H2H O2 S1 DOUB N N 23 H2H C11 C12 SING N N 24 H2H C14 S1 SING N N 25 H2H C15 C12 SING N N 26 H2H S1 C12 SING N N 27 H2H S1 O3 DOUB N N 28 H2H C12 C13 SING N N 29 H2H C13 O4 DOUB N N 30 H2H C13 N2 SING N N 31 H2H N2 O5 SING N N 32 H2H C8 H82 SING N N 33 H2H C8 H81 SING N N 34 H2H C10 H102 SING N N 35 H2H C10 H101 SING N N 36 H2H C11 H112 SING N N 37 H2H C11 H111 SING N N 38 H2H C14 H142 SING N N 39 H2H C14 H141 SING N N 40 H2H C14 H143 SING N N 41 H2H C15 H153 SING N N 42 H2H C15 H152 SING N N 43 H2H C15 H151 SING N N 44 H2H C19 H19 SING N N 45 H2H C21 H21 SING N N 46 H2H C23 H23 SING N N 47 H2H C24 H24 SING N N 48 H2H C26 H26 SING N N 49 H2H C30 H302 SING N N 50 H2H C30 H301 SING N N 51 H2H C30 H303 SING N N 52 H2H N2 H1 SING N N 53 H2H O5 HO5 SING N N 54 # # 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 H2H InChI InChI 1.03 "InChI=1S/C19H22FN3O6S/c1-19(17(24)21-26,30(3,27)28)6-7-22-11-13-8-12(10-23(13)18(22)25)15-5-4-14(29-2)9-16(15)20/h4-5,8-10,26H,6-7,11H2,1-3H3,(H,21,24)/t19-/m1/s1" H2H InChIKey InChI 1.03 ICRQKLIZNPTHKX-LJQANCHMSA-N H2H SMILES_CANONICAL CACTVS 3.385 "COc1ccc(c(F)c1)c2cn3C(=O)N(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2" H2H SMILES CACTVS 3.385 "COc1ccc(c(F)c1)c2cn3C(=O)N(CC[C](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2" H2H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@](CCN1Cc2cc(cn2C1=O)c3ccc(cc3F)OC)(C(=O)NO)S(=O)(=O)C" H2H SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCN1Cc2cc(cn2C1=O)c3ccc(cc3F)OC)(C(=O)NO)S(=O)(=O)C" # _pdbx_chem_comp_identifier.comp_id H2H _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})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{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 H2H "Create component" 2018-11-09 EBI H2H "Initial release" 2019-12-18 RCSB ##