data_EYH # _chem_comp.id EYH _chem_comp.name "(4~{S})-4-(4-chloranyl-2-methyl-phenyl)-5-(5-chloranyl-2-methyl-phenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H27 Cl2 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-04 _chem_comp.pdbx_modified_date 2018-09-21 _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 552.452 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EYH _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 6GGN _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 EYH C1 C1 C 0 1 Y N N -11.586 -10.763 -0.849 2.552 0.590 0.117 C1 EYH 1 EYH C12 C2 C 0 1 N N S -7.955 -10.612 -0.860 -1.035 0.265 0.966 C12 EYH 2 EYH C14 C3 C 0 1 Y N N -7.175 -11.944 -0.980 -1.598 -1.024 0.425 C14 EYH 3 EYH C15 C4 C 0 1 Y N N -6.348 -9.738 0.932 -3.042 1.717 0.344 C15 EYH 4 EYH C16 C5 C 0 1 Y N N -6.018 -12.057 -1.782 -2.773 -1.536 0.943 C16 EYH 5 EYH C17 C6 C 0 1 Y N N -5.331 -13.283 -1.838 -3.289 -2.718 0.448 C17 EYH 6 EYH C18 C7 C 0 1 Y N N -5.770 -14.390 -1.099 -2.630 -3.391 -0.566 C18 EYH 7 EYH C19 C8 C 0 1 Y N N -6.911 -14.284 -0.299 -1.454 -2.878 -1.083 C19 EYH 8 EYH C20 C9 C 0 1 Y N N -7.601 -13.063 -0.234 -0.941 -1.692 -0.591 C20 EYH 9 EYH C21 C10 C 0 1 Y N N -5.901 -8.401 0.740 -3.537 2.580 1.313 C21 EYH 10 EYH C22 C11 C 0 1 Y N N -4.609 -8.014 1.124 -4.884 2.886 1.340 C22 EYH 11 EYH C23 C12 C 0 1 Y N N -3.745 -8.945 1.700 -5.739 2.335 0.405 C23 EYH 12 EYH C24 C13 C 0 1 Y N N -4.182 -10.262 1.888 -5.249 1.475 -0.563 C24 EYH 13 EYH C25 C14 C 0 1 Y N N -5.473 -10.671 1.509 -3.903 1.165 -0.596 C25 EYH 14 EYH C26 C15 C 0 1 N N N -6.787 -7.313 0.109 -2.606 3.181 2.334 C26 EYH 15 EYH C29 C16 C 0 1 N N N -5.454 -10.901 -2.630 -3.492 -0.804 2.047 C29 EYH 16 EYH C30 C17 C 0 1 Y N N -13.866 -9.821 -1.542 4.615 -0.673 0.750 C30 EYH 17 EYH N2 N1 N 0 1 Y N N -11.276 -10.259 0.264 1.903 1.587 -0.437 N2 EYH 18 EYH N3 N2 N 0 1 Y N N -10.510 -11.014 -1.560 1.658 -0.190 0.797 N3 EYH 19 EYH C4 C18 C 0 1 N N N -10.522 -11.593 -2.917 1.967 -1.404 1.557 C4 EYH 20 EYH C5 C19 C 0 1 N N N -9.715 -10.872 -4.039 0.724 -1.852 2.329 C5 EYH 21 EYH C6 C20 C 0 1 N N N -10.153 -13.102 -2.861 2.396 -2.513 0.594 C6 EYH 22 EYH C7 C21 C 0 1 Y N N -13.059 -10.914 -1.170 4.006 0.348 0.017 C7 EYH 23 EYH C8 C22 C 0 1 Y N N -9.463 -10.663 -0.827 0.433 0.368 0.638 C8 EYH 24 EYH C9 C23 C 0 1 Y N N -9.862 -10.169 0.344 0.589 1.482 -0.136 C9 EYH 25 EYH C10 C24 C 0 1 N N N -8.777 -9.760 1.212 -0.725 2.114 -0.328 C10 EYH 26 EYH N11 N3 N 0 1 N N N -7.676 -10.044 0.492 -1.678 1.411 0.310 N11 EYH 27 EYH O13 O1 O 0 1 N N N -8.882 -9.288 2.326 -0.923 3.126 -0.972 O13 EYH 28 EYH CL2 CL1 CL 0 0 N N N -3.070 -11.389 2.608 -6.327 0.785 -1.736 CL27 EYH 29 EYH CL3 CL2 CL 0 0 N N N -4.894 -15.908 -1.172 -3.277 -4.876 -1.188 CL28 EYH 30 EYH N31 N4 N 0 1 Y N N -15.168 -9.966 -1.841 5.920 -0.855 0.637 N31 EYH 31 EYH C32 C25 C 0 1 Y N N -15.745 -11.183 -1.809 6.650 -0.088 -0.156 C32 EYH 32 EYH N33 N5 N 0 1 Y N N -15.002 -12.268 -1.470 6.117 0.892 -0.870 N33 EYH 33 EYH C34 C26 C 0 1 Y N N -13.684 -12.172 -1.161 4.815 1.139 -0.819 C34 EYH 34 EYH O35 O2 O 0 1 N N N -12.949 -13.315 -0.807 4.276 2.142 -1.551 O35 EYH 35 EYH C36 C27 C 0 1 N N N -13.368 -14.617 -1.232 5.167 2.896 -2.374 C36 EYH 36 EYH O37 O3 O 0 1 N N N -17.100 -11.310 -2.124 7.983 -0.311 -0.241 O37 EYH 37 EYH C38 C28 C 0 1 N N N -17.542 -12.577 -2.631 8.513 -1.379 0.548 C38 EYH 38 EYH H1 H1 H 0 1 N N N -7.618 -9.917 -1.643 -1.184 0.317 2.044 H1 EYH 39 EYH H2 H2 H 0 1 N N N -4.452 -13.373 -2.460 -4.208 -3.118 0.853 H2 EYH 40 EYH H3 H3 H 0 1 N N N -7.260 -15.136 0.266 -0.938 -3.402 -1.875 H3 EYH 41 EYH H4 H4 H 0 1 N N N -8.473 -12.979 0.398 -0.025 -1.290 -0.998 H4 EYH 42 EYH H5 H5 H 0 1 N N N -4.283 -6.995 0.974 -5.269 3.556 2.094 H5 EYH 43 EYH H6 H6 H 0 1 N N N -2.749 -8.653 1.998 -6.792 2.575 0.429 H6 EYH 44 EYH H7 H7 H 0 1 N N N -5.788 -11.693 1.660 -3.521 0.494 -1.351 H7 EYH 45 EYH H8 H8 H 0 1 N N N -7.355 -6.798 0.898 -2.281 4.165 1.995 H8 EYH 46 EYH H9 H9 H 0 1 N N N -6.154 -6.586 -0.420 -3.127 3.280 3.287 H9 EYH 47 EYH H10 H10 H 0 1 N N N -7.486 -7.777 -0.603 -1.738 2.534 2.459 H10 EYH 48 EYH H11 H11 H 0 1 N N N -5.909 -10.924 -3.631 -4.151 -0.051 1.615 H11 EYH 49 EYH H12 H12 H 0 1 N N N -5.687 -9.942 -2.144 -4.082 -1.512 2.628 H12 EYH 50 EYH H13 H13 H 0 1 N N N -4.363 -11.011 -2.720 -2.763 -0.319 2.696 H13 EYH 51 EYH H14 H14 H 0 1 N N N -13.425 -8.836 -1.588 4.029 -1.302 1.404 H14 EYH 52 EYH H15 H15 H 0 1 N N N -11.570 -11.564 -3.251 2.776 -1.198 2.258 H15 EYH 53 EYH H16 H16 H 0 1 N N N -9.990 -9.807 -4.062 0.982 -2.690 2.978 H16 EYH 54 EYH H17 H17 H 0 1 N N N -8.638 -10.968 -3.836 0.354 -1.025 2.934 H17 EYH 55 EYH H18 H18 H 0 1 N N N -9.947 -11.332 -5.011 -0.049 -2.162 1.626 H18 EYH 56 EYH H19 H19 H 0 1 N N N -10.732 -13.592 -2.064 3.313 -2.217 0.085 H19 EYH 57 EYH H20 H20 H 0 1 N N N -10.387 -13.573 -3.827 2.571 -3.432 1.153 H20 EYH 58 EYH H21 H21 H 0 1 N N N -9.078 -13.209 -2.652 1.610 -2.679 -0.142 H21 EYH 59 EYH H22 H22 H 0 1 N N N -12.663 -15.371 -0.853 5.928 3.366 -1.750 H22 EYH 60 EYH H23 H23 H 0 1 N N N -14.374 -14.825 -0.838 5.646 2.233 -3.094 H23 EYH 61 EYH H24 H24 H 0 1 N N N -13.390 -14.654 -2.331 4.608 3.666 -2.905 H24 EYH 62 EYH H25 H25 H 0 1 N N N -18.622 -12.534 -2.835 8.314 -1.185 1.602 H25 EYH 63 EYH H26 H26 H 0 1 N N N -17.002 -12.808 -3.561 8.040 -2.316 0.255 H26 EYH 64 EYH H27 H27 H 0 1 N N N -17.340 -13.361 -1.886 9.589 -1.449 0.387 H27 EYH 65 # 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 EYH C5 C4 SING N N 1 EYH C4 C6 SING N N 2 EYH C4 N3 SING N N 3 EYH C38 O37 SING N N 4 EYH C29 C16 SING N N 5 EYH O37 C32 SING N N 6 EYH N31 C32 DOUB Y N 7 EYH N31 C30 SING Y N 8 EYH C17 C16 DOUB Y N 9 EYH C17 C18 SING Y N 10 EYH C32 N33 SING Y N 11 EYH C16 C14 SING Y N 12 EYH N3 C1 SING Y N 13 EYH N3 C8 SING Y N 14 EYH C30 C7 DOUB Y N 15 EYH N33 C34 DOUB Y N 16 EYH C36 O35 SING N N 17 EYH CL3 C18 SING N N 18 EYH C7 C34 SING Y N 19 EYH C7 C1 SING N N 20 EYH C34 O35 SING N N 21 EYH C18 C19 DOUB Y N 22 EYH C14 C12 SING N N 23 EYH C14 C20 DOUB Y N 24 EYH C12 C8 SING N N 25 EYH C12 N11 SING N N 26 EYH C1 N2 DOUB Y N 27 EYH C8 C9 DOUB Y N 28 EYH C19 C20 SING Y N 29 EYH C26 C21 SING N N 30 EYH N2 C9 SING Y N 31 EYH C9 C10 SING N N 32 EYH N11 C15 SING N N 33 EYH N11 C10 SING N N 34 EYH C21 C15 DOUB Y N 35 EYH C21 C22 SING Y N 36 EYH C15 C25 SING Y N 37 EYH C22 C23 DOUB Y N 38 EYH C10 O13 DOUB N N 39 EYH C25 C24 DOUB Y N 40 EYH C23 C24 SING Y N 41 EYH C24 CL2 SING N N 42 EYH C12 H1 SING N N 43 EYH C17 H2 SING N N 44 EYH C19 H3 SING N N 45 EYH C20 H4 SING N N 46 EYH C22 H5 SING N N 47 EYH C23 H6 SING N N 48 EYH C25 H7 SING N N 49 EYH C26 H8 SING N N 50 EYH C26 H9 SING N N 51 EYH C26 H10 SING N N 52 EYH C29 H11 SING N N 53 EYH C29 H12 SING N N 54 EYH C29 H13 SING N N 55 EYH C30 H14 SING N N 56 EYH C4 H15 SING N N 57 EYH C5 H16 SING N N 58 EYH C5 H17 SING N N 59 EYH C5 H18 SING N N 60 EYH C6 H19 SING N N 61 EYH C6 H20 SING N N 62 EYH C6 H21 SING N N 63 EYH C36 H22 SING N N 64 EYH C36 H23 SING N N 65 EYH C36 H24 SING N N 66 EYH C38 H25 SING N N 67 EYH C38 H26 SING N N 68 EYH C38 H27 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 EYH InChI InChI 1.03 "InChI=1S/C28H27Cl2N5O3/c1-14(2)34-24-22(32-25(34)20-13-31-28(38-6)33-26(20)37-5)27(36)35(21-12-18(30)8-7-15(21)3)23(24)19-10-9-17(29)11-16(19)4/h7-14,23H,1-6H3/t23-/m0/s1" EYH InChIKey InChI 1.03 XBJHBEQDHSREQB-QHCPKHFHSA-N EYH SMILES_CANONICAL CACTVS 3.385 "COc1ncc(c(OC)n1)c2nc3C(=O)N([C@@H](c4ccc(Cl)cc4C)c3n2C(C)C)c5cc(Cl)ccc5C" EYH SMILES CACTVS 3.385 "COc1ncc(c(OC)n1)c2nc3C(=O)N([CH](c4ccc(Cl)cc4C)c3n2C(C)C)c5cc(Cl)ccc5C" EYH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1N2[C@H](c3c(nc(n3C(C)C)c4cnc(nc4OC)OC)C2=O)c5ccc(cc5C)Cl)Cl" EYH SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1N2C(c3c(nc(n3C(C)C)c4cnc(nc4OC)OC)C2=O)c5ccc(cc5C)Cl)Cl" # 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 EYH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{S})-4-(4-chloranyl-2-methyl-phenyl)-5-(5-chloranyl-2-methyl-phenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4~{H}-pyrrolo[3,4-d]imidazol-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EYH "Create component" 2018-05-04 EBI EYH "Initial release" 2018-09-26 RCSB #