data_E4Q # _chem_comp.id E4Q _chem_comp.name "7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H35 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-19 _chem_comp.pdbx_modified_date 2018-12-21 _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 593.738 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E4Q _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 6FS1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 E4Q C1 C1 C 0 1 Y N N -2.746 11.421 6.951 -4.659 -4.676 -0.051 C1 E4Q 1 E4Q C2 C2 C 0 1 Y N N -2.207 12.095 5.898 -4.317 -3.573 -0.756 C2 E4Q 2 E4Q C3 C3 C 0 1 Y N N -2.450 11.307 4.765 -5.405 -2.695 -0.737 C3 E4Q 3 E4Q C7 C4 C 0 1 Y N N -3.606 14.670 2.306 -4.546 2.617 -0.352 C7 E4Q 4 E4Q C8 C5 C 0 1 Y N N -2.556 15.517 2.773 -3.229 3.110 -0.274 C8 E4Q 5 E4Q C9 C6 C 0 1 Y N N -2.272 16.370 1.725 -3.234 4.163 0.595 C9 E4Q 6 E4Q C10 C7 C 0 1 N N N -3.292 16.558 -0.642 -4.956 5.338 1.987 C10 E4Q 7 E4Q C11 C8 C 0 1 N N N -1.264 17.469 1.637 -2.044 5.000 0.986 C11 E4Q 8 E4Q C12 C9 C 0 1 Y N N -1.862 15.500 4.087 -2.050 2.581 -1.003 C12 E4Q 9 E4Q C13 C10 C 0 1 Y N N -2.522 15.924 5.244 -1.718 3.085 -2.253 C13 E4Q 10 E4Q C14 C11 C 0 1 Y N N -1.844 15.970 6.459 -0.617 2.596 -2.941 C14 E4Q 11 E4Q C15 C12 C 0 1 Y N N -0.510 15.603 6.543 0.160 1.611 -2.403 C15 E4Q 12 E4Q C16 C13 C 0 1 Y N N 0.175 15.182 5.402 -0.150 1.081 -1.142 C16 E4Q 13 E4Q C19 C14 C 0 1 Y N N 1.535 14.787 5.136 0.444 0.079 -0.337 C19 E4Q 14 E4Q C20 C15 C 0 1 N N N 2.672 14.815 6.129 1.669 -0.728 -0.682 C20 E4Q 15 E4Q C21 C16 C 0 1 N N N 2.982 13.470 6.785 2.917 -0.004 -0.174 C21 E4Q 16 E4Q C22 C17 C 0 1 N N N 1.918 13.045 7.774 4.161 -0.824 -0.524 C22 E4Q 17 E4Q C24 C18 C 0 1 Y N N 0.117 12.721 9.935 6.579 -1.941 -0.940 C24 E4Q 18 E4Q C27 C19 C 0 1 Y N N 0.053 14.678 11.957 8.956 -0.780 -0.091 C27 E4Q 19 E4Q C30 C20 C 0 1 Y N N 1.806 16.863 11.869 8.876 1.646 1.250 C30 E4Q 20 E4Q C31 C21 C 0 1 Y N N 0.883 16.749 12.906 10.094 1.016 1.004 C31 E4Q 21 E4Q C32 C22 C 0 1 Y N N 0.027 15.683 12.961 10.146 -0.172 0.342 C32 E4Q 22 E4Q C33 C23 C 0 1 N N N 2.695 14.009 2.932 -0.015 -0.946 1.912 C33 E4Q 23 E4Q O1 O1 O 0 1 N N N 2.602 14.032 1.721 0.935 -1.703 1.853 O1 E4Q 24 E4Q O2 O2 O 0 1 N N N 3.777 13.600 3.542 -0.817 -0.955 2.996 O2 E4Q 25 E4Q C18 C24 C 0 1 Y N N 1.615 14.516 3.786 -0.289 -0.023 0.803 C18 E4Q 26 E4Q O O3 O 0 1 N N N 1.861 14.014 8.839 5.326 -0.148 -0.049 O E4Q 27 E4Q C23 C25 C 0 1 Y N N 0.976 13.797 9.864 6.523 -0.746 -0.280 C23 E4Q 28 E4Q C28 C26 C 0 1 Y N N 0.978 14.804 10.877 7.718 -0.138 0.160 C28 E4Q 29 E4Q C29 C27 C 0 1 Y N N 1.858 15.923 10.873 7.703 1.089 0.841 C29 E4Q 30 E4Q C26 C28 C 0 1 Y N N -0.812 13.554 11.990 8.970 -2.006 -0.778 C26 E4Q 31 E4Q C25 C29 C 0 1 Y N N -0.768 12.611 11.001 7.798 -2.568 -1.184 C25 E4Q 32 E4Q N4 N1 N 0 1 Y N N 0.386 14.726 3.194 -1.332 0.882 0.752 N4 E4Q 33 E4Q C17 C30 C 0 1 Y N N -0.505 15.128 4.167 -1.260 1.573 -0.432 C17 E4Q 34 E4Q N2 N2 N 0 1 Y N N -3.154 16.012 0.703 -4.498 4.319 1.038 N2 E4Q 35 E4Q N3 N3 N 0 1 Y N N -3.948 14.978 1.075 -5.299 3.346 0.429 N3 E4Q 36 E4Q C6 C31 C 0 1 N N N -4.236 13.524 3.017 -5.007 1.455 -1.193 C6 E4Q 37 E4Q S S1 S 0 1 N N N -3.658 11.933 2.360 -4.869 -0.079 -0.235 S E4Q 38 E4Q C5 C32 C 0 1 N N N -2.164 11.721 3.362 -5.459 -1.341 -1.396 C5 E4Q 39 E4Q N N4 N 0 1 Y N N -3.084 10.191 5.087 -6.366 -3.250 -0.045 N E4Q 40 E4Q N1 N5 N 0 1 Y N N -3.266 10.279 6.435 -5.921 -4.504 0.395 N1 E4Q 41 E4Q C4 C33 C 0 1 N N N -3.945 9.189 7.128 -6.688 -5.456 1.202 C4 E4Q 42 E4Q C C34 C 0 1 N N N -2.816 11.765 8.402 -3.789 -5.883 0.189 C E4Q 43 E4Q H1 H1 H 0 1 N N N -1.695 13.046 5.930 -3.370 -3.401 -1.247 H1 E4Q 44 E4Q H2 H2 H 0 1 N N N -4.075 16.006 -1.184 -4.882 4.948 3.002 H2 E4Q 45 E4Q H3 H3 H 0 1 N N N -3.569 17.621 -0.580 -4.334 6.227 1.893 H3 E4Q 46 E4Q H4 H4 H 0 1 N N N -2.336 16.459 -1.178 -5.993 5.595 1.771 H4 E4Q 47 E4Q H5 H5 H 0 1 N N N -1.717 18.411 1.979 -1.952 5.843 0.301 H5 E4Q 48 E4Q H6 H6 H 0 1 N N N -0.400 17.226 2.273 -2.178 5.370 2.002 H6 E4Q 49 E4Q H7 H7 H 0 1 N N N -0.932 17.579 0.594 -1.140 4.392 0.937 H7 E4Q 50 E4Q H8 H8 H 0 1 N N N -3.560 16.217 5.195 -2.322 3.865 -2.694 H8 E4Q 51 E4Q H9 H9 H 0 1 N N N -2.364 16.296 7.348 -0.372 2.999 -3.912 H9 E4Q 52 E4Q H10 H10 H 0 1 N N N 0.001 15.643 7.494 1.014 1.239 -2.949 H10 E4Q 53 E4Q H11 H11 H 0 1 N N N 3.576 15.157 5.604 1.602 -1.709 -0.213 H11 E4Q 54 E4Q H12 H12 H 0 1 N N N 2.416 15.532 6.923 1.733 -0.847 -1.764 H12 E4Q 55 E4Q H13 H13 H 0 1 N N N 3.058 12.704 5.999 2.985 0.977 -0.643 H13 E4Q 56 E4Q H14 H14 H 0 1 N N N 3.943 13.549 7.314 2.853 0.115 0.908 H14 E4Q 57 E4Q H15 H15 H 0 1 N N N 0.942 12.993 7.268 4.093 -1.805 -0.054 H15 E4Q 58 E4Q H16 H16 H 0 1 N N N 2.170 12.057 8.186 4.225 -0.942 -1.606 H16 E4Q 59 E4Q H17 H17 H 0 1 N N N 0.132 11.965 9.164 5.664 -2.408 -1.273 H17 E4Q 60 E4Q H18 H18 H 0 1 N N N 2.488 17.701 11.850 8.862 2.589 1.777 H18 E4Q 61 E4Q H19 H19 H 0 1 N N N 0.843 17.508 13.673 11.010 1.477 1.343 H19 E4Q 62 E4Q H20 H20 H 0 1 N N N -0.676 15.605 13.777 11.098 -0.646 0.151 H20 E4Q 63 E4Q H21 H21 H 0 1 N N N 4.427 13.344 2.898 -0.597 -1.580 3.701 H21 E4Q 64 E4Q H22 H22 H 0 1 N N N 2.576 16.033 10.074 6.766 1.589 1.039 H22 E4Q 65 E4Q H23 H23 H 0 1 N N N -1.512 13.442 12.805 9.908 -2.502 -0.983 H23 E4Q 66 E4Q H24 H24 H 0 1 N N N -1.435 11.763 11.049 7.815 -3.514 -1.704 H24 E4Q 67 E4Q H25 H25 H 0 1 N N N 0.177 14.607 2.223 -2.002 1.010 1.442 H25 E4Q 68 E4Q H26 H26 H 0 1 N N N -3.982 13.583 4.086 -6.046 1.608 -1.486 H26 E4Q 69 E4Q H27 H27 H 0 1 N N N -5.328 13.585 2.896 -4.385 1.383 -2.085 H27 E4Q 70 E4Q H28 H28 H 0 1 N N N -1.535 10.951 2.892 -4.826 -1.342 -2.283 H28 E4Q 71 E4Q H29 H29 H 0 1 N N N -1.620 12.677 3.384 -6.487 -1.117 -1.684 H29 E4Q 72 E4Q H30 H30 H 0 1 N N N -4.224 8.410 6.403 -7.246 -6.123 0.546 H30 E4Q 73 E4Q H31 H31 H 0 1 N N N -3.272 8.760 7.885 -6.005 -6.040 1.819 H31 E4Q 74 E4Q H32 H32 H 0 1 N N N -4.851 9.575 7.619 -7.382 -4.912 1.843 H32 E4Q 75 E4Q H33 H33 H 0 1 N N N -3.738 12.331 8.601 -3.214 -5.740 1.104 H33 E4Q 76 E4Q H34 H34 H 0 1 N N N -2.817 10.841 8.998 -4.416 -6.768 0.290 H34 E4Q 77 E4Q H35 H35 H 0 1 N N N -1.944 12.377 8.676 -3.108 -6.013 -0.652 H35 E4Q 78 # 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 E4Q C10 N2 SING N N 1 E4Q N2 N3 SING Y N 2 E4Q N2 C9 SING Y N 3 E4Q N3 C7 DOUB Y N 4 E4Q C11 C9 SING N N 5 E4Q O1 C33 DOUB N N 6 E4Q C9 C8 DOUB Y N 7 E4Q C7 C8 SING Y N 8 E4Q C7 C6 SING N N 9 E4Q S C6 SING N N 10 E4Q S C5 SING N N 11 E4Q C8 C12 SING N N 12 E4Q C33 O2 SING N N 13 E4Q C33 C18 SING N N 14 E4Q N4 C18 SING Y N 15 E4Q N4 C17 SING Y N 16 E4Q C5 C3 SING N N 17 E4Q C18 C19 DOUB Y N 18 E4Q C12 C17 DOUB Y N 19 E4Q C12 C13 SING Y N 20 E4Q C17 C16 SING Y N 21 E4Q C3 N DOUB Y N 22 E4Q C3 C2 SING Y N 23 E4Q N N1 SING Y N 24 E4Q C19 C16 SING Y N 25 E4Q C19 C20 SING N N 26 E4Q C13 C14 DOUB Y N 27 E4Q C16 C15 DOUB Y N 28 E4Q C2 C1 DOUB Y N 29 E4Q C20 C21 SING N N 30 E4Q N1 C1 SING Y N 31 E4Q N1 C4 SING N N 32 E4Q C14 C15 SING Y N 33 E4Q C21 C22 SING N N 34 E4Q C1 C SING N N 35 E4Q C22 O SING N N 36 E4Q O C23 SING N N 37 E4Q C23 C24 DOUB Y N 38 E4Q C23 C28 SING Y N 39 E4Q C24 C25 SING Y N 40 E4Q C29 C28 DOUB Y N 41 E4Q C29 C30 SING Y N 42 E4Q C28 C27 SING Y N 43 E4Q C25 C26 DOUB Y N 44 E4Q C30 C31 DOUB Y N 45 E4Q C27 C26 SING Y N 46 E4Q C27 C32 DOUB Y N 47 E4Q C31 C32 SING Y N 48 E4Q C2 H1 SING N N 49 E4Q C10 H2 SING N N 50 E4Q C10 H3 SING N N 51 E4Q C10 H4 SING N N 52 E4Q C11 H5 SING N N 53 E4Q C11 H6 SING N N 54 E4Q C11 H7 SING N N 55 E4Q C13 H8 SING N N 56 E4Q C14 H9 SING N N 57 E4Q C15 H10 SING N N 58 E4Q C20 H11 SING N N 59 E4Q C20 H12 SING N N 60 E4Q C21 H13 SING N N 61 E4Q C21 H14 SING N N 62 E4Q C22 H15 SING N N 63 E4Q C22 H16 SING N N 64 E4Q C24 H17 SING N N 65 E4Q C30 H18 SING N N 66 E4Q C31 H19 SING N N 67 E4Q C32 H20 SING N N 68 E4Q O2 H21 SING N N 69 E4Q C29 H22 SING N N 70 E4Q C26 H23 SING N N 71 E4Q C25 H24 SING N N 72 E4Q N4 H25 SING N N 73 E4Q C6 H26 SING N N 74 E4Q C6 H27 SING N N 75 E4Q C5 H28 SING N N 76 E4Q C5 H29 SING N N 77 E4Q C4 H30 SING N N 78 E4Q C4 H31 SING N N 79 E4Q C4 H32 SING N N 80 E4Q C H33 SING N N 81 E4Q C H34 SING N N 82 E4Q C H35 SING N N 83 # 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 E4Q InChI InChI 1.03 "InChI=1S/C34H35N5O3S/c1-21-18-24(36-38(21)3)19-43-20-29-31(22(2)39(4)37-29)28-14-8-13-26-27(33(34(40)41)35-32(26)28)15-9-17-42-30-16-7-11-23-10-5-6-12-25(23)30/h5-8,10-14,16,18,35H,9,15,17,19-20H2,1-4H3,(H,40,41)" E4Q InChIKey InChI 1.03 GMZVNHFKWDLAJN-UHFFFAOYSA-N E4Q SMILES_CANONICAL CACTVS 3.385 "Cn1nc(CSCc2nn(C)c(C)c2c3cccc4c(CCCOc5cccc6ccccc56)c([nH]c34)C(O)=O)cc1C" E4Q SMILES CACTVS 3.385 "Cn1nc(CSCc2nn(C)c(C)c2c3cccc4c(CCCOc5cccc6ccccc56)c([nH]c34)C(O)=O)cc1C" E4Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nn1C)CSCc2c(c(n(n2)C)C)c3cccc4c3[nH]c(c4CCCOc5cccc6c5cccc6)C(=O)O" E4Q SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nn1C)CSCc2c(c(n(n2)C)C)c3cccc4c3[nH]c(c4CCCOc5cccc6c5cccc6)C(=O)O" # 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 E4Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-[3-[(1,5-dimethylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E4Q "Create component" 2018-02-19 RCSB E4Q "Initial release" 2018-12-26 RCSB #