data_5U5 # _chem_comp.id 5U5 _chem_comp.name "3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H28 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-02 _chem_comp.pdbx_modified_date 2016-08-12 _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 464.558 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5U5 _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 5EYM _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 5U5 C4 C1 C 0 1 Y N N -62.933 -30.545 76.907 -1.709 1.155 -0.257 C4 5U5 1 5U5 C5 C2 C 0 1 Y N N -63.540 -31.792 76.940 -1.116 -0.011 -0.740 C5 5U5 2 5U5 C6 C3 C 0 1 Y N N -62.780 -32.945 76.902 -1.876 -1.181 -0.910 C6 5U5 3 5U5 C8 C4 C 0 1 N N N -64.898 -33.636 77.007 0.213 -1.717 -1.554 C8 5U5 4 5U5 N12 N1 N 0 1 N N N -67.260 -32.193 77.148 2.540 0.068 -1.738 N12 5U5 5 5U5 C13 C5 C 0 1 Y N N -66.060 -29.972 77.078 1.276 1.832 -0.571 C13 5U5 6 5U5 C15 C6 C 0 1 Y N N -66.098 -27.891 78.281 1.507 4.216 -0.762 C15 5U5 7 5U5 C17 C7 C 0 1 Y N N -66.022 -27.889 75.887 0.804 3.242 1.317 C17 5U5 8 5U5 C20 C8 C 0 1 Y N N -69.545 -32.951 77.247 3.618 0.106 0.421 C20 5U5 9 5U5 C21 C9 C 0 1 Y N N -70.910 -32.739 77.281 4.762 0.007 1.188 C21 5U5 10 5U5 C22 C10 C 0 1 Y N N -71.407 -31.454 77.252 5.984 -0.224 0.584 C22 5U5 11 5U5 C24 C11 C 0 1 Y N N -69.149 -30.594 77.154 4.924 -0.269 -1.563 C24 5U5 12 5U5 C26 C12 C 0 1 N N N -58.158 -31.293 76.649 -6.345 0.042 0.490 C26 5U5 13 5U5 O28 O1 O 0 1 N N N -56.374 -29.931 76.232 -8.251 1.081 1.240 O28 5U5 14 5U5 C27 C13 C 0 1 N N N -56.752 -31.032 76.581 -7.739 0.060 0.819 C27 5U5 15 5U5 N29 N2 N 0 1 N N N -55.823 -31.995 76.918 -8.483 -1.053 0.663 N29 5U5 16 5U5 C35 C14 C 0 1 N N N -54.366 -31.803 76.875 -9.909 -1.033 1.000 C35 5U5 17 5U5 C34 C15 C 0 1 N N N -53.862 -31.675 75.456 -10.514 -2.413 0.732 C34 5U5 18 5U5 C25 C16 C 0 1 N N N -59.354 -31.483 76.715 -5.203 0.026 0.221 C25 5U5 19 5U5 C2 C17 C 0 1 Y N N -60.774 -31.663 76.784 -3.809 0.008 -0.108 C2 5U5 20 5U5 C3 C18 C 0 1 Y N N -61.393 -32.913 76.826 -3.223 -1.166 -0.592 C3 5U5 21 5U5 N7 N3 N 0 1 N N N -63.593 -34.097 76.943 -1.039 -2.177 -1.399 N7 5U5 22 5U5 O10 O2 O 0 1 N N N -65.877 -34.348 77.060 1.160 -2.365 -1.967 O10 5U5 23 5U5 C9 C19 C 0 1 N N N -64.940 -32.177 77.014 0.257 -0.352 -1.161 C9 5U5 24 5U5 C1 C20 C 0 1 Y N N -61.546 -30.496 76.831 -3.036 1.165 0.061 C1 5U5 25 5U5 C11 C21 C 0 1 N N N -66.081 -31.449 77.075 1.365 0.489 -1.171 C11 5U5 26 5U5 C18 C22 C 0 1 Y N N -66.025 -29.275 75.885 0.880 1.982 0.761 C18 5U5 27 5U5 C16 C23 C 0 1 Y N N -66.058 -27.197 77.086 1.108 4.357 0.556 C16 5U5 28 5U5 C14 C24 C 0 1 Y N N -66.098 -29.277 78.276 1.593 2.963 -1.330 C14 5U5 29 5U5 C19 C25 C 0 1 Y N N -68.646 -31.890 77.197 3.695 -0.032 -0.959 C19 5U5 30 5U5 C23 C26 C 0 1 Y N N -70.521 -30.381 77.189 6.065 -0.356 -0.791 C23 5U5 31 5U5 C30 C27 C 0 1 N N N -72.907 -31.285 77.298 7.231 -0.331 1.424 C30 5U5 32 5U5 N31 N4 N 0 1 N N N -73.308 -29.877 77.432 7.437 -1.731 1.817 N31 5U5 33 5U5 C33 C28 C 0 1 N N N -74.577 -29.800 78.173 7.732 -2.569 0.646 C33 5U5 34 5U5 C32 C29 C 0 1 N N N -73.432 -29.199 76.124 8.500 -1.844 2.825 C32 5U5 35 5U5 H1 H1 H 0 1 N N N -63.521 -29.639 76.939 -1.117 2.049 -0.131 H1 5U5 36 5U5 H2 H2 H 0 1 N N N -66.129 -27.354 79.217 1.751 5.091 -1.347 H2 5U5 37 5U5 H3 H3 H 0 1 N N N -65.992 -27.348 74.953 0.494 3.359 2.345 H3 5U5 38 5U5 H4 H4 H 0 1 N N N -69.167 -33.963 77.260 2.664 0.287 0.895 H4 5U5 39 5U5 H5 H5 H 0 1 N N N -71.587 -33.579 77.330 4.703 0.109 2.262 H5 5U5 40 5U5 H6 H6 H 0 1 N N N -68.473 -29.754 77.093 4.987 -0.373 -2.636 H6 5U5 41 5U5 H7 H7 H 0 1 N N N -56.165 -32.887 77.213 -8.075 -1.866 0.328 H7 5U5 42 5U5 H8 H8 H 0 1 N N N -53.878 -32.667 77.350 -10.030 -0.781 2.053 H8 5U5 43 5U5 H9 H9 H 0 1 N N N -54.110 -30.887 77.428 -10.417 -0.289 0.387 H9 5U5 44 5U5 H10 H10 H 0 1 N N N -52.771 -31.533 75.465 -10.393 -2.665 -0.321 H10 5U5 45 5U5 H11 H11 H 0 1 N N N -54.108 -32.589 74.896 -10.006 -3.158 1.345 H11 5U5 46 5U5 H12 H12 H 0 1 N N N -54.340 -30.810 74.974 -11.575 -2.399 0.983 H12 5U5 47 5U5 H13 H13 H 0 1 N N N -60.814 -33.824 76.800 -3.820 -2.057 -0.721 H13 5U5 48 5U5 H14 H14 H 0 1 N N N -63.290 -35.050 76.929 -1.322 -3.082 -1.601 H14 5U5 49 5U5 H16 H16 H 0 1 N N N -61.052 -29.536 76.808 -3.493 2.069 0.435 H16 5U5 50 5U5 H17 H17 H 0 1 N N N -66.000 -29.812 74.948 0.633 1.113 1.354 H17 5U5 51 5U5 H18 H18 H 0 1 N N N -66.055 -26.117 77.088 1.034 5.342 0.993 H18 5U5 52 5U5 H19 H19 H 0 1 N N N -66.128 -29.818 79.210 1.904 2.855 -2.358 H19 5U5 53 5U5 H20 H20 H 0 1 N N N -70.905 -29.372 77.167 7.021 -0.541 -1.260 H20 5U5 54 5U5 H21 H21 H 0 1 N N N -73.337 -31.688 76.369 8.089 0.015 0.847 H21 5U5 55 5U5 H22 H22 H 0 1 N N N -73.300 -31.848 78.158 7.121 0.285 2.316 H22 5U5 56 5U5 H24 H24 H 0 1 N N N -74.468 -30.308 79.142 8.636 -2.206 0.158 H24 5U5 57 5U5 H25 H25 H 0 1 N N N -74.840 -28.745 78.340 7.880 -3.600 0.966 H25 5U5 58 5U5 H26 H26 H 0 1 N N N -75.372 -30.289 77.590 6.897 -2.522 -0.053 H26 5U5 59 5U5 H27 H27 H 0 1 N N N -73.733 -28.153 76.280 8.223 -1.270 3.710 H27 5U5 60 5U5 H28 H28 H 0 1 N N N -72.464 -29.228 75.603 8.632 -2.891 3.099 H28 5U5 61 5U5 H29 H29 H 0 1 N N N -74.192 -29.712 75.516 9.432 -1.454 2.416 H29 5U5 62 5U5 H30 H30 H 0 1 N N N -67.086 -33.177 77.171 2.569 -0.160 -2.680 H30 5U5 63 # 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 5U5 C34 C35 SING N N 1 5U5 C18 C17 DOUB Y N 2 5U5 C18 C13 SING Y N 3 5U5 C17 C16 SING Y N 4 5U5 C32 N31 SING N N 5 5U5 O28 C27 DOUB N N 6 5U5 C27 C26 SING N N 7 5U5 C27 N29 SING N N 8 5U5 C26 C25 TRIP N N 9 5U5 C25 C2 SING N N 10 5U5 C2 C3 DOUB Y N 11 5U5 C2 C1 SING Y N 12 5U5 C3 C6 SING Y N 13 5U5 C1 C4 DOUB Y N 14 5U5 C35 N29 SING N N 15 5U5 C6 C5 DOUB Y N 16 5U5 C6 N7 SING N N 17 5U5 C4 C5 SING Y N 18 5U5 C5 C9 SING N N 19 5U5 N7 C8 SING N N 20 5U5 C8 C9 SING N N 21 5U5 C8 O10 DOUB N N 22 5U5 C9 C11 DOUB N Z 23 5U5 C11 C13 SING N N 24 5U5 C11 N12 SING N N 25 5U5 C13 C14 DOUB Y N 26 5U5 C16 C15 DOUB Y N 27 5U5 N12 C19 SING N N 28 5U5 C24 C23 DOUB Y N 29 5U5 C24 C19 SING Y N 30 5U5 C23 C22 SING Y N 31 5U5 C19 C20 DOUB Y N 32 5U5 C20 C21 SING Y N 33 5U5 C22 C21 DOUB Y N 34 5U5 C22 C30 SING N N 35 5U5 C30 N31 SING N N 36 5U5 N31 C33 SING N N 37 5U5 C14 C15 SING Y N 38 5U5 C4 H1 SING N N 39 5U5 C15 H2 SING N N 40 5U5 C17 H3 SING N N 41 5U5 C20 H4 SING N N 42 5U5 C21 H5 SING N N 43 5U5 C24 H6 SING N N 44 5U5 N29 H7 SING N N 45 5U5 C35 H8 SING N N 46 5U5 C35 H9 SING N N 47 5U5 C34 H10 SING N N 48 5U5 C34 H11 SING N N 49 5U5 C34 H12 SING N N 50 5U5 C3 H13 SING N N 51 5U5 N7 H14 SING N N 52 5U5 C1 H16 SING N N 53 5U5 C18 H17 SING N N 54 5U5 C16 H18 SING N N 55 5U5 C14 H19 SING N N 56 5U5 C23 H20 SING N N 57 5U5 C30 H21 SING N N 58 5U5 C30 H22 SING N N 59 5U5 C33 H24 SING N N 60 5U5 C33 H25 SING N N 61 5U5 C33 H26 SING N N 62 5U5 C32 H27 SING N N 63 5U5 C32 H28 SING N N 64 5U5 C32 H29 SING N N 65 5U5 N12 H30 SING N N 66 # 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 5U5 InChI InChI 1.03 "InChI=1S/C29H28N4O2/c1-4-30-26(34)17-13-20-12-16-24-25(18-20)32-29(35)27(24)28(22-8-6-5-7-9-22)31-23-14-10-21(11-15-23)19-33(2)3/h5-12,14-16,18,31H,4,19H2,1-3H3,(H,30,34)(H,32,35)/b28-27-" 5U5 InChIKey InChI 1.03 FLBNLJLONKAPLR-DQSJHHFOSA-N 5U5 SMILES_CANONICAL CACTVS 3.385 "CCNC(=O)C#Cc1ccc\2c(NC(=O)C\2=C(\Nc3ccc(CN(C)C)cc3)c4ccccc4)c1" 5U5 SMILES CACTVS 3.385 "CCNC(=O)C#Cc1ccc2c(NC(=O)C2=C(Nc3ccc(CN(C)C)cc3)c4ccccc4)c1" 5U5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCNC(=O)C#Cc1ccc\2c(c1)NC(=O)/C2=C(/c3ccccc3)\Nc4ccc(cc4)CN(C)C" 5U5 SMILES "OpenEye OEToolkits" 2.0.4 "CCNC(=O)C#Cc1ccc2c(c1)NC(=O)C2=C(c3ccccc3)Nc4ccc(cc4)CN(C)C" # 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 5U5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5U5 "Create component" 2015-12-02 EBI 5U5 "Initial release" 2016-08-17 RCSB #