data_H2Q # _chem_comp.id H2Q _chem_comp.name "(2~{R})-4-[6-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-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 "C20 H23 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 433.478 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H2Q _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 6I4A _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 H2Q N1 N1 N 0 1 Y N N 3.594 -0.709 66.876 0.797 -0.038 -0.842 N1 H2Q 1 H2Q C4 C1 C 0 1 Y N N 2.560 -0.400 67.688 0.831 -1.005 0.130 C4 H2Q 2 H2Q C5 C2 C 0 1 Y N N 1.376 -0.477 66.972 2.094 -1.185 0.539 C5 H2Q 3 H2Q C6 C3 C 0 1 Y N N 1.804 -0.782 65.657 2.922 -0.255 -0.238 C6 H2Q 4 H2Q C7 C4 C 0 1 N N N 0.966 -1.090 64.677 4.342 -0.088 -0.145 C7 H2Q 5 H2Q C8 C5 C 0 1 N N N 0.233 -1.396 63.685 5.505 0.048 -0.069 C8 H2Q 6 H2Q C10 C6 C 0 1 N N N -1.284 -2.102 61.815 8.033 0.345 0.096 C10 H2Q 7 H2Q C13 C7 C 0 1 N N N -3.634 -2.296 61.003 10.143 1.555 -0.726 C13 H2Q 8 H2Q C15 C8 C 0 1 Y N N 3.177 -1.015 65.595 2.074 0.415 -1.067 C15 H2Q 9 H2Q C17 C9 C 0 1 N N N 7.855 0.928 71.389 -5.169 0.694 -1.746 C17 H2Q 10 H2Q O5 O1 O 0 1 N N N 7.347 3.782 70.230 -5.116 -2.217 -0.653 O5 H2Q 11 H2Q S S1 S 0 1 N N N 6.905 3.324 71.528 -5.747 -1.212 0.129 S H2Q 12 H2Q O O2 O 0 1 N N N 7.937 3.545 72.508 -7.159 -1.067 0.064 O H2Q 13 H2Q C19 C10 C 0 1 N N N 5.528 4.134 71.993 -5.269 -1.445 1.863 C19 H2Q 14 H2Q C C11 C 0 1 N N R 6.545 1.699 71.444 -4.982 0.386 -0.259 C H2Q 15 H2Q C18 C12 C 0 1 N N N 5.823 1.306 72.713 -5.634 1.468 0.563 C18 H2Q 16 H2Q O4 O3 O 0 1 N N N 4.741 1.764 73.048 -4.951 2.300 1.121 O4 H2Q 17 H2Q N2 N2 N 0 1 N N N 6.439 0.452 73.504 -6.977 1.510 0.679 N2 H2Q 18 H2Q O3 O4 O 0 1 N N N 5.829 0.193 74.726 -7.589 2.526 1.451 O3 H2Q 19 H2Q C1 C13 C 0 1 N N N 5.681 1.427 70.208 -3.488 0.330 0.066 C1 H2Q 20 H2Q C2 C14 C 0 1 N N N 5.209 -0.019 70.122 -2.801 -0.669 -0.867 C2 H2Q 21 H2Q N N3 N 0 1 N N N 4.448 -0.261 68.889 -1.354 -0.635 -0.639 N H2Q 22 H2Q C16 C15 C 0 1 N N N 4.844 -0.632 67.652 -0.467 0.155 -1.265 C16 H2Q 23 H2Q O2 O5 O 0 1 N N N 6.034 -0.853 67.220 -0.773 0.960 -2.123 O2 H2Q 24 H2Q C3 C16 C 0 1 N N N 2.984 -0.079 69.054 -0.600 -1.458 0.320 C3 H2Q 25 H2Q C9 C17 C 0 1 N N N -0.616 -1.774 62.691 6.870 0.209 0.020 C9 H2Q 26 H2Q C11 C18 C 0 1 N N N -2.160 -2.591 60.738 9.492 0.517 0.191 C11 H2Q 27 H2Q C14 C19 C 0 1 N N N -2.909 -1.601 59.853 10.013 1.833 0.773 C14 H2Q 28 H2Q C12 C20 C 0 1 N N N -1.858 -3.997 60.188 10.288 -0.754 0.495 C12 H2Q 29 H2Q O1 O6 O 0 1 N N N -2.815 -4.941 60.679 9.525 -1.598 1.360 O1 H2Q 30 H2Q H6 H1 H 0 1 N N N 0.367 -0.338 67.331 2.435 -1.878 1.293 H6 H2Q 31 H2Q H10 H2 H 0 1 N N N -3.929 -1.723 61.894 11.138 1.332 -1.112 H10 H2Q 32 H2Q H11 H3 H 0 1 N N N -4.395 -3.061 60.791 9.491 2.110 -1.400 H11 H2Q 33 H2Q H14 H4 H 0 1 N N N 3.767 -1.351 64.755 2.357 1.177 -1.778 H14 H2Q 34 H2Q H17 H5 H 0 1 N N N 8.448 1.147 72.289 -6.233 0.734 -1.978 H17 H2Q 35 H2Q H16 H6 H 0 1 N N N 7.644 -0.151 71.342 -4.710 1.654 -1.979 H16 H2Q 36 H2Q H15 H7 H 0 1 N N N 8.421 1.230 70.495 -4.697 -0.088 -2.341 H15 H2Q 37 H2Q H21 H8 H 0 1 N N N 5.206 3.774 72.981 -4.182 -1.461 1.942 H21 H2Q 38 H2Q H20 H9 H 0 1 N N N 5.738 5.213 72.047 -5.665 -0.625 2.462 H20 H2Q 39 H2Q H22 H10 H 0 1 N N N 4.730 3.952 71.258 -5.673 -2.390 2.228 H22 H2Q 40 H2Q H18 H11 H 0 1 N N N 7.298 0.014 73.240 -7.523 0.844 0.232 H18 H2Q 41 H2Q H19 H12 H 0 1 N N N 5.014 0.678 74.783 -8.555 2.474 1.475 H19 H2Q 42 H2Q H1 H13 H 0 1 N N N 6.272 1.658 69.309 -3.048 1.317 -0.072 H1 H2Q 43 H2Q H H14 H 0 1 N N N 4.799 2.083 70.245 -3.353 0.013 1.100 H H2Q 44 H2Q H3 H15 H 0 1 N N N 4.567 -0.238 70.988 -3.176 -1.673 -0.665 H3 H2Q 45 H2Q H2 H16 H 0 1 N N N 6.086 -0.683 70.138 -3.012 -0.404 -1.903 H2 H2Q 46 H2Q H4 H17 H 0 1 N N N 2.725 0.953 69.335 -0.702 -2.516 0.081 H4 H2Q 47 H2Q H5 H18 H 0 1 N N N 2.562 -0.777 69.792 -0.932 -1.261 1.340 H5 H2Q 48 H2Q H13 H19 H 0 1 N N N -2.682 -0.527 59.915 10.922 1.794 1.373 H13 H2Q 49 H2Q H12 H20 H 0 1 N N N -3.148 -1.865 58.812 9.275 2.572 1.085 H12 H2Q 50 H2Q H8 H21 H 0 1 N N N -0.851 -4.303 60.507 10.498 -1.283 -0.435 H8 H2Q 51 H2Q H7 H22 H 0 1 N N N -1.903 -3.974 59.089 11.226 -0.488 0.982 H7 H2Q 52 H2Q H9 H23 H 0 1 N N N -2.617 -5.803 60.332 9.969 -2.424 1.596 H9 H2Q 53 # # 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 H2Q C14 C11 SING N N 1 H2Q C14 C13 SING N N 2 H2Q C12 O1 SING N N 3 H2Q C12 C11 SING N N 4 H2Q C11 C13 SING N N 5 H2Q C11 C10 SING N N 6 H2Q C10 C9 TRIP N N 7 H2Q C9 C8 SING N N 8 H2Q C8 C7 TRIP N N 9 H2Q C7 C6 SING N N 10 H2Q C15 C6 DOUB Y N 11 H2Q C15 N1 SING Y N 12 H2Q C6 C5 SING Y N 13 H2Q N1 C16 SING N N 14 H2Q N1 C4 SING Y N 15 H2Q C5 C4 DOUB Y N 16 H2Q O2 C16 DOUB N N 17 H2Q C16 N SING N N 18 H2Q C4 C3 SING N N 19 H2Q N C3 SING N N 20 H2Q N C2 SING N N 21 H2Q C2 C1 SING N N 22 H2Q C1 C SING N N 23 H2Q O5 S DOUB N N 24 H2Q C17 C SING N N 25 H2Q C S SING N N 26 H2Q C C18 SING N N 27 H2Q S C19 SING N N 28 H2Q S O DOUB N N 29 H2Q C18 O4 DOUB N N 30 H2Q C18 N2 SING N N 31 H2Q N2 O3 SING N N 32 H2Q C5 H6 SING N N 33 H2Q C13 H10 SING N N 34 H2Q C13 H11 SING N N 35 H2Q C15 H14 SING N N 36 H2Q C17 H17 SING N N 37 H2Q C17 H16 SING N N 38 H2Q C17 H15 SING N N 39 H2Q C19 H21 SING N N 40 H2Q C19 H20 SING N N 41 H2Q C19 H22 SING N N 42 H2Q N2 H18 SING N N 43 H2Q O3 H19 SING N N 44 H2Q C1 H1 SING N N 45 H2Q C1 H SING N N 46 H2Q C2 H3 SING N N 47 H2Q C2 H2 SING N N 48 H2Q C3 H4 SING N N 49 H2Q C3 H5 SING N N 50 H2Q C14 H13 SING N N 51 H2Q C14 H12 SING N N 52 H2Q C12 H8 SING N N 53 H2Q C12 H7 SING N N 54 H2Q O1 H9 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 H2Q InChI InChI 1.03 "InChI=1S/C20H23N3O6S/c1-19(17(25)21-27,30(2,28)29)9-10-22-13-16-11-15(12-23(16)18(22)26)5-3-4-6-20(14-24)7-8-20/h11-12,24,27H,7-10,13-14H2,1-2H3,(H,21,25)/t19-/m1/s1" H2Q InChIKey InChI 1.03 ROJCZRUQKASCDT-LJQANCHMSA-N H2Q SMILES_CANONICAL CACTVS 3.385 "C[C@@](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CO)CC3)(C(=O)NO)[S](C)(=O)=O" H2Q SMILES CACTVS 3.385 "C[C](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CO)CC3)(C(=O)NO)[S](C)(=O)=O" H2Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@](CCN1Cc2cc(cn2C1=O)C#CC#CC3(CC3)CO)(C(=O)NO)S(=O)(=O)C" H2Q SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCN1Cc2cc(cn2C1=O)C#CC#CC3(CC3)CO)(C(=O)NO)S(=O)(=O)C" # _pdbx_chem_comp_identifier.comp_id H2Q _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-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-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 H2Q "Create component" 2018-11-09 EBI H2Q "Initial release" 2019-12-18 RCSB ##