data_OJH # _chem_comp.id OJH _chem_comp.name "~{N}-[4-bromanyl-3-[(3~{S})-3-methylpyrrolidin-1-yl]sulfonyl-phenyl]-2-[(4~{R})-4-cyclopropyl-4-methyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H25 Br N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-16 _chem_comp.pdbx_modified_date 2020-05-01 _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 513.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OJH _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 6YB4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 OJH C13 C1 C 0 1 Y N N -22.708 46.670 8.435 -0.264 2.392 -0.097 C13 OJH 1 OJH C15 C2 C 0 1 N N N -24.513 48.339 8.005 2.059 1.908 -0.263 C15 OJH 2 OJH C17 C3 C 0 1 N N N -24.771 49.617 7.227 3.498 2.354 -0.213 C17 OJH 3 OJH C22 C4 C 0 1 N N R -28.469 50.307 7.150 5.691 -0.628 0.090 C22 OJH 4 OJH C24 C5 C 0 1 N N N -29.461 49.135 7.466 5.120 -2.010 0.416 C24 OJH 5 OJH C26 C6 C 0 1 N N N -29.150 48.257 8.644 5.879 -3.230 -0.109 C26 OJH 6 OJH C01 C7 C 0 1 N N N -27.042 47.011 12.368 -5.225 -2.807 -2.330 C01 OJH 7 OJH C02 C8 C 0 1 N N S -26.750 45.582 11.919 -4.142 -3.119 -1.295 C02 OJH 8 OJH C04 C9 C 0 1 N N N -27.059 45.344 10.473 -2.729 -2.905 -1.899 C04 OJH 9 OJH C05 C10 C 0 1 N N N -26.235 44.110 10.111 -1.894 -2.593 -0.632 C05 OJH 10 OJH N06 N1 N 0 1 N N N -25.142 44.080 11.106 -2.790 -1.795 0.224 N06 OJH 11 OJH C07 C11 C 0 1 N N N -25.266 45.205 12.055 -4.182 -2.099 -0.138 C07 OJH 12 OJH S08 S1 S 0 1 N N N -23.684 43.463 10.712 -2.309 -0.732 1.400 S08 OJH 13 OJH O09 O1 O 0 1 N N N -23.939 42.296 9.934 -3.455 -0.469 2.196 O09 OJH 14 OJH O10 O2 O 0 1 N N N -22.955 43.332 11.932 -1.094 -1.245 1.931 O10 OJH 15 OJH C11 C12 C 0 1 Y N N -22.774 44.598 9.684 -1.901 0.783 0.598 C11 OJH 16 OJH C12 C13 C 0 1 Y N N -23.406 45.756 9.232 -0.585 1.198 0.535 C12 OJH 17 OJH N14 N2 N 0 1 N N N -23.256 47.854 7.890 1.068 2.815 -0.161 N14 OJH 18 OJH O16 O3 O 0 1 N N N -25.391 47.826 8.691 1.793 0.732 -0.395 O16 OJH 19 OJH N18 N3 N 0 1 N N N -26.153 50.024 7.421 4.376 1.189 -0.344 N18 OJH 20 OJH C19 C14 C 0 1 N N N -26.603 50.724 8.529 4.826 0.714 -1.511 C19 OJH 21 OJH O20 O4 O 0 1 N N N -25.904 51.107 9.452 4.552 1.202 -2.590 O20 OJH 22 OJH N21 N4 N 0 1 N N N -27.936 50.896 8.380 5.616 -0.364 -1.357 N21 OJH 23 OJH C23 C15 C 0 1 N N N -29.103 51.360 6.238 7.135 -0.514 0.584 C23 OJH 24 OJH C25 C16 C 0 1 N N N -30.346 49.141 8.680 5.913 -2.892 1.382 C25 OJH 25 OJH C27 C17 C 0 1 N N N -27.178 49.723 6.558 4.829 0.462 0.696 C27 OJH 26 OJH O28 O5 O 0 1 N N N -27.057 49.114 5.512 4.596 0.642 1.872 O28 OJH 27 OJH C29 C18 C 0 1 Y N N -21.395 46.399 8.064 -1.267 3.163 -0.669 C29 OJH 28 OJH C30 C19 C 0 1 Y N N -20.768 45.254 8.512 -2.581 2.740 -0.609 C30 OJH 29 OJH C31 C20 C 0 1 Y N N -21.453 44.359 9.311 -2.898 1.550 0.021 C31 OJH 30 OJH BR1 BR1 BR 0 0 N N N -20.529 42.800 9.859 -4.697 0.974 0.102 BR1 OJH 31 OJH H1 H1 H 0 1 N N N -24.586 49.440 6.157 3.691 3.048 -1.031 H1 OJH 32 OJH H2 H2 H 0 1 N N N -24.100 50.410 7.589 3.691 2.850 0.738 H2 OJH 33 OJH H3 H3 H 0 1 N N N -29.866 48.624 6.580 4.032 -2.071 0.454 H3 OJH 34 OJH H4 H4 H 0 1 N N N -29.275 47.167 8.565 5.291 -4.094 -0.417 H4 OJH 35 OJH H5 H5 H 0 1 N N N -28.282 48.481 9.282 6.785 -3.048 -0.687 H5 OJH 36 OJH H6 H6 H 0 1 N N N -26.795 47.119 13.434 -5.063 -1.808 -2.735 H6 OJH 37 OJH H7 H7 H 0 1 N N N -26.433 47.712 11.778 -5.179 -3.538 -3.136 H7 OJH 38 OJH H8 H8 H 0 1 N N N -28.109 47.233 12.215 -6.205 -2.852 -1.855 H8 OJH 39 OJH H9 H9 H 0 1 N N N -27.345 44.890 12.533 -4.253 -4.135 -0.917 H9 OJH 40 OJH H10 H10 H 0 1 N N N -26.757 46.208 9.862 -2.372 -3.811 -2.389 H10 OJH 41 OJH H11 H11 H 0 1 N N N -28.133 45.152 10.330 -2.722 -2.061 -2.589 H11 OJH 42 OJH H12 H12 H 0 1 N N N -26.849 43.200 10.182 -1.611 -3.517 -0.127 H12 OJH 43 OJH H13 H13 H 0 1 N N N -25.829 44.200 9.093 -1.007 -2.017 -0.894 H13 OJH 44 OJH H14 H14 H 0 1 N N N -25.027 44.889 13.081 -4.688 -1.189 -0.463 H14 OJH 45 OJH H15 H15 H 0 1 N N N -24.614 46.043 11.768 -4.702 -2.529 0.718 H15 OJH 46 OJH H16 H16 H 0 1 N N N -24.435 45.948 9.497 0.194 0.594 0.978 H16 OJH 47 OJH H17 H17 H 0 1 N N N -22.628 48.409 7.345 1.278 3.762 -0.133 H17 OJH 48 OJH H18 H18 H 0 1 N N N -28.504 51.379 9.046 6.051 -0.869 -2.062 H18 OJH 49 OJH H19 H19 H 0 1 N N N -30.021 51.746 6.705 7.746 -1.274 0.097 H19 OJH 50 OJH H20 H20 H 0 1 N N N -28.394 52.187 6.085 7.524 0.475 0.343 H20 OJH 51 OJH H21 H21 H 0 1 N N N -29.349 50.904 5.268 7.162 -0.663 1.663 H21 OJH 52 OJH H22 H22 H 0 1 N N N -30.361 50.018 9.344 6.841 -2.488 1.786 H22 OJH 53 OJH H23 H23 H 0 1 N N N -31.354 48.704 8.627 5.347 -3.534 2.057 H23 OJH 54 OJH H24 H24 H 0 1 N N N -20.864 47.087 7.423 -1.021 4.092 -1.161 H24 OJH 55 OJH H25 H25 H 0 1 N N N -19.742 45.058 8.238 -3.362 3.339 -1.054 H25 OJH 56 # # 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 OJH O28 C27 DOUB N N 1 OJH C23 C22 SING N N 2 OJH C27 C22 SING N N 3 OJH C27 N18 SING N N 4 OJH C22 C24 SING N N 5 OJH C22 N21 SING N N 6 OJH C17 N18 SING N N 7 OJH C17 C15 SING N N 8 OJH N18 C19 SING N N 9 OJH C24 C26 SING N N 10 OJH C24 C25 SING N N 11 OJH N14 C15 SING N N 12 OJH N14 C13 SING N N 13 OJH C15 O16 DOUB N N 14 OJH C29 C13 DOUB Y N 15 OJH C29 C30 SING Y N 16 OJH N21 C19 SING N N 17 OJH C13 C12 SING Y N 18 OJH C30 C31 DOUB Y N 19 OJH C19 O20 DOUB N N 20 OJH C26 C25 SING N N 21 OJH C12 C11 DOUB Y N 22 OJH C31 C11 SING Y N 23 OJH C31 BR1 SING N N 24 OJH C11 S08 SING N N 25 OJH O09 S08 DOUB N N 26 OJH C05 C04 SING N N 27 OJH C05 N06 SING N N 28 OJH C04 C02 SING N N 29 OJH S08 N06 SING N N 30 OJH S08 O10 DOUB N N 31 OJH N06 C07 SING N N 32 OJH C02 C07 SING N N 33 OJH C02 C01 SING N N 34 OJH C17 H1 SING N N 35 OJH C17 H2 SING N N 36 OJH C24 H3 SING N N 37 OJH C26 H4 SING N N 38 OJH C26 H5 SING N N 39 OJH C01 H6 SING N N 40 OJH C01 H7 SING N N 41 OJH C01 H8 SING N N 42 OJH C02 H9 SING N N 43 OJH C04 H10 SING N N 44 OJH C04 H11 SING N N 45 OJH C05 H12 SING N N 46 OJH C05 H13 SING N N 47 OJH C07 H14 SING N N 48 OJH C07 H15 SING N N 49 OJH C12 H16 SING N N 50 OJH N14 H17 SING N N 51 OJH N21 H18 SING N N 52 OJH C23 H19 SING N N 53 OJH C23 H20 SING N N 54 OJH C23 H21 SING N N 55 OJH C25 H22 SING N N 56 OJH C25 H23 SING N N 57 OJH C29 H24 SING N N 58 OJH C30 H25 SING N N 59 # # 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 OJH InChI InChI 1.03 "InChI=1S/C20H25BrN4O5S/c1-12-7-8-24(10-12)31(29,30)16-9-14(5-6-15(16)21)22-17(26)11-25-18(27)20(2,13-3-4-13)23-19(25)28/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H,22,26)(H,23,28)/t12-,20+/m0/s1" OJH InChIKey InChI 1.03 XHAYAQCABOVSNX-FKIZINRSSA-N OJH SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CCN(C1)[S](=O)(=O)c2cc(NC(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)ccc2Br" OJH SMILES CACTVS 3.385 "C[CH]1CCN(C1)[S](=O)(=O)c2cc(NC(=O)CN3C(=O)N[C](C)(C4CC4)C3=O)ccc2Br" OJH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H]1CCN(C1)S(=O)(=O)c2cc(ccc2Br)NC(=O)CN3C(=O)[C@@](NC3=O)(C)C4CC4" OJH SMILES "OpenEye OEToolkits" 2.0.7 "CC1CCN(C1)S(=O)(=O)c2cc(ccc2Br)NC(=O)CN3C(=O)C(NC3=O)(C)C4CC4" # _pdbx_chem_comp_identifier.comp_id OJH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[4-bromanyl-3-[(3~{S})-3-methylpyrrolidin-1-yl]sulfonyl-phenyl]-2-[(4~{R})-4-cyclopropyl-4-methyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]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 OJH "Create component" 2020-03-16 PDBE OJH "Initial release" 2020-05-06 RCSB ##