data_ND1 # _chem_comp.id ND1 _chem_comp.name "(2Z)-N,N-dimethyl-4-{[2-({5-[(1Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-en-1-yl]pyridin-2-yl}oxy)ethyl]amino}but-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H29 F4 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-10 _chem_comp.pdbx_modified_date 2019-06-14 _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 567.577 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ND1 _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 6OWC _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 ND1 C10 C1 C 0 1 Y N N 36.142 2.425 -7.993 -0.585 -0.462 2.057 C10 ND1 1 ND1 C11 C2 C 0 1 Y N N 35.695 1.517 -8.918 0.784 -0.300 1.975 C11 ND1 2 ND1 C1 C3 C 0 1 N N N 38.721 1.939 -0.589 -11.294 0.167 -1.619 C1 ND1 3 ND1 N1 N1 N 0 1 N N N 39.931 2.670 -1.060 -10.369 1.088 -0.955 N1 ND1 4 ND1 C2 C4 C 0 1 N N N 41.102 2.879 -0.167 -10.550 2.535 -1.094 C2 ND1 5 ND1 C3 C5 C 0 1 N N N 39.899 3.152 -2.346 -9.351 0.604 -0.215 C3 ND1 6 ND1 O1 O1 O 0 1 N N N 38.933 2.954 -3.087 -9.201 -0.597 -0.099 O1 ND1 7 ND1 C4 C6 C 0 1 N N N 41.157 3.866 -2.933 -8.422 1.530 0.452 C4 ND1 8 ND1 C5 C7 C 0 1 N N N 40.829 5.067 -3.852 -7.339 1.059 1.062 C5 ND1 9 ND1 C6 C8 C 0 1 N N N 39.960 4.812 -5.126 -6.806 -0.306 0.706 C6 ND1 10 ND1 N2 N2 N 0 1 N N N 38.632 5.265 -4.763 -5.366 -0.213 0.431 N2 ND1 11 ND1 C7 C9 C 0 1 N N N 37.638 5.636 -5.748 -4.812 -1.527 0.079 C7 ND1 12 ND1 C8 C10 C 0 1 N N N 36.869 4.405 -6.247 -3.314 -1.390 -0.201 C8 ND1 13 ND1 O2 O2 O 0 1 N N N 37.762 3.931 -7.277 -2.639 -1.003 0.998 O2 ND1 14 ND1 C9 C11 C 0 1 Y N N 37.302 3.077 -8.210 -1.295 -0.838 0.922 C9 ND1 15 ND1 N3 N3 N 0 1 Y N N 38.096 2.763 -9.289 -0.678 -1.036 -0.231 N3 ND1 16 ND1 C13 C12 C 0 1 Y N N 37.618 1.821 -10.268 0.626 -0.887 -0.356 C13 ND1 17 ND1 C12 C13 C 0 1 Y N N 36.384 1.147 -10.019 1.406 -0.518 0.739 C12 ND1 18 ND1 C14 C14 C 0 1 N N N 35.814 0.262 -10.998 2.870 -0.352 0.596 C14 ND1 19 ND1 C15 C15 C 0 1 N N N 36.608 -0.822 -11.569 3.648 -1.423 0.301 C15 ND1 20 ND1 C16 C16 C 0 1 N N N 36.146 -1.594 -12.782 5.119 -1.234 0.031 C16 ND1 21 ND1 C17 C17 C 0 1 N N N 35.851 -3.089 -12.512 5.344 -1.071 -1.474 C17 ND1 22 ND1 F2 F1 F 0 1 N N N 35.012 -3.232 -11.537 6.686 -0.756 -1.713 F2 ND1 23 ND1 F3 F2 F 0 1 N N N 35.312 -3.472 -13.717 5.023 -2.267 -2.125 F3 ND1 24 ND1 F1 F3 F 0 1 N N N 36.958 -3.709 -12.230 4.530 -0.042 -1.959 F1 ND1 25 ND1 C18 C18 C 0 1 Y N N 37.823 -1.257 -10.980 3.058 -2.768 0.245 C18 ND1 26 ND1 C19 C19 C 0 1 Y N N 37.759 -1.691 -9.667 2.755 -3.353 -0.989 C19 ND1 27 ND1 C20 C20 C 0 1 Y N N 38.924 -2.150 -9.048 2.201 -4.615 -1.033 C20 ND1 28 ND1 C21 C21 C 0 1 Y N N 40.109 -2.185 -9.747 1.946 -5.303 0.140 C21 ND1 29 ND1 C22 C22 C 0 1 Y N N 40.193 -1.709 -11.051 2.242 -4.732 1.366 C22 ND1 30 ND1 C23 C23 C 0 1 Y N N 39.014 -1.269 -11.663 2.801 -3.473 1.426 C23 ND1 31 ND1 C24 C24 C 0 1 Y N N 34.530 0.651 -11.485 3.483 0.982 0.774 C24 ND1 32 ND1 C30 C25 C 0 1 Y N N 33.375 -0.207 -11.547 3.259 1.962 -0.172 C30 ND1 33 ND1 C29 C26 C 0 1 Y N N 32.165 0.283 -11.968 3.843 3.231 -0.002 C29 ND1 34 ND1 C28 C27 C 0 1 Y N N 30.929 -0.283 -12.139 3.834 4.415 -0.727 C28 ND1 35 ND1 F4 F4 F 0 1 N N N 30.632 -1.618 -11.886 3.184 4.630 -1.892 F4 ND1 36 ND1 N5 N4 N 0 1 Y N N 30.021 0.550 -12.580 4.584 5.306 -0.064 N5 ND1 37 ND1 N4 N5 N 0 1 Y N N 30.729 1.726 -12.663 5.097 4.727 1.102 N4 ND1 38 ND1 C27 C28 C 0 1 Y N N 32.008 1.560 -12.295 4.679 3.477 1.184 C27 ND1 39 ND1 C26 C29 C 0 1 Y N N 33.057 2.429 -12.217 4.869 2.431 2.114 C26 ND1 40 ND1 C25 C30 C 0 1 Y N N 34.289 1.977 -11.823 4.281 1.230 1.908 C25 ND1 41 ND1 H1 H1 H 0 1 N N N 35.569 2.616 -7.098 -1.098 -0.303 2.994 H1 ND1 42 ND1 H2 H2 H 0 1 N N N 34.727 1.067 -8.755 1.360 -0.013 2.842 H2 ND1 43 ND1 H3 H3 H 0 1 N N N 38.873 1.607 0.449 -10.920 -0.066 -2.616 H3 ND1 44 ND1 H4 H4 H 0 1 N N N 37.848 2.607 -0.636 -11.373 -0.751 -1.037 H4 ND1 45 ND1 H5 H5 H 0 1 N N N 38.548 1.063 -1.232 -12.276 0.633 -1.699 H5 ND1 46 ND1 H6 H6 H 0 1 N N N 40.908 2.410 0.809 -11.198 2.899 -0.296 H6 ND1 47 ND1 H7 H7 H 0 1 N N N 41.995 2.425 -0.621 -9.581 3.030 -1.029 H7 ND1 48 ND1 H8 H8 H 0 1 N N N 41.270 3.957 -0.029 -11.006 2.753 -2.060 H8 ND1 49 ND1 H9 H9 H 0 1 N N N 42.167 3.550 -2.717 -8.621 2.591 0.447 H9 ND1 50 ND1 H11 H11 H 0 1 N N N 41.192 6.057 -3.619 -6.840 1.654 1.813 H11 ND1 51 ND1 H13 H13 H 0 1 N N N 39.949 3.742 -5.380 -6.973 -0.990 1.538 H13 ND1 52 ND1 H14 H14 H 0 1 N N N 40.346 5.387 -5.980 -7.322 -0.677 -0.179 H14 ND1 53 ND1 H15 H15 H 0 1 N N N 38.762 6.070 -4.184 -4.873 0.190 1.214 H15 ND1 54 ND1 H17 H17 H 0 1 N N N 38.139 6.117 -6.601 -4.965 -2.219 0.906 H17 ND1 55 ND1 H18 H18 H 0 1 N N N 36.928 6.343 -5.294 -5.314 -1.907 -0.811 H18 ND1 56 ND1 H19 H19 H 0 1 N N N 35.886 4.680 -6.658 -2.920 -2.345 -0.547 H19 ND1 57 ND1 H20 H20 H 0 1 N N N 36.737 3.659 -5.450 -3.155 -0.632 -0.968 H20 ND1 58 ND1 H21 H21 H 0 1 N N N 38.180 1.629 -11.170 1.095 -1.058 -1.314 H21 ND1 59 ND1 H24 H24 H 0 1 N N N 36.931 -1.531 -13.550 5.472 -0.343 0.550 H24 ND1 60 ND1 H25 H25 H 0 1 N N N 35.226 -1.124 -13.159 5.669 -2.104 0.389 H25 ND1 61 ND1 H26 H26 H 0 1 N N N 36.822 -1.675 -9.129 2.953 -2.816 -1.905 H26 ND1 62 ND1 H27 H27 H 0 1 N N N 38.895 -2.478 -8.019 1.967 -5.067 -1.985 H27 ND1 63 ND1 H28 H28 H 0 1 N N N 40.991 -2.590 -9.274 1.512 -6.291 0.100 H28 ND1 64 ND1 H29 H29 H 0 1 N N N 41.137 -1.680 -11.574 2.039 -5.275 2.277 H29 ND1 65 ND1 H30 H30 H 0 1 N N N 39.041 -0.933 -12.689 3.032 -3.028 2.383 H30 ND1 66 ND1 H31 H31 H 0 1 N N N 33.462 -1.244 -11.260 2.642 1.758 -1.035 H31 ND1 67 ND1 H32 H32 H 0 1 N N N 29.061 0.376 -12.800 4.748 6.218 -0.351 H32 ND1 68 ND1 H33 H33 H 0 1 N N N 32.917 3.471 -12.465 5.479 2.591 2.991 H33 ND1 69 ND1 H34 H34 H 0 1 N N N 35.107 2.681 -11.773 4.434 0.439 2.627 H34 ND1 70 # # 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 ND1 F3 C17 SING N N 1 ND1 C16 C17 SING N N 2 ND1 C16 C15 SING N N 3 ND1 N4 N5 SING Y N 4 ND1 N4 C27 DOUB Y N 5 ND1 N5 C28 SING Y N 6 ND1 C17 F1 SING N N 7 ND1 C17 F2 SING N N 8 ND1 C27 C26 SING Y N 9 ND1 C27 C29 SING Y N 10 ND1 C26 C25 DOUB Y N 11 ND1 C28 C29 DOUB Y N 12 ND1 C28 F4 SING N N 13 ND1 C29 C30 SING Y N 14 ND1 C25 C24 SING Y N 15 ND1 C23 C22 DOUB Y N 16 ND1 C23 C18 SING Y N 17 ND1 C15 C14 DOUB N Z 18 ND1 C15 C18 SING N N 19 ND1 C30 C24 DOUB Y N 20 ND1 C24 C14 SING N N 21 ND1 C22 C21 SING Y N 22 ND1 C14 C12 SING N N 23 ND1 C18 C19 DOUB Y N 24 ND1 C13 C12 DOUB Y N 25 ND1 C13 N3 SING Y N 26 ND1 C12 C11 SING Y N 27 ND1 C21 C20 DOUB Y N 28 ND1 C19 C20 SING Y N 29 ND1 N3 C9 DOUB Y N 30 ND1 C11 C10 DOUB Y N 31 ND1 C9 C10 SING Y N 32 ND1 C9 O2 SING N N 33 ND1 O2 C8 SING N N 34 ND1 C8 C7 SING N N 35 ND1 C7 N2 SING N N 36 ND1 C6 N2 SING N N 37 ND1 C6 C5 SING N N 38 ND1 C5 C4 DOUB N Z 39 ND1 O1 C3 DOUB N N 40 ND1 C4 C3 SING N N 41 ND1 C3 N1 SING N N 42 ND1 N1 C1 SING N N 43 ND1 N1 C2 SING N N 44 ND1 C10 H1 SING N N 45 ND1 C11 H2 SING N N 46 ND1 C1 H3 SING N N 47 ND1 C1 H4 SING N N 48 ND1 C1 H5 SING N N 49 ND1 C2 H6 SING N N 50 ND1 C2 H7 SING N N 51 ND1 C2 H8 SING N N 52 ND1 C4 H9 SING N N 53 ND1 C5 H11 SING N N 54 ND1 C6 H13 SING N N 55 ND1 C6 H14 SING N N 56 ND1 N2 H15 SING N N 57 ND1 C7 H17 SING N N 58 ND1 C7 H18 SING N N 59 ND1 C8 H19 SING N N 60 ND1 C8 H20 SING N N 61 ND1 C13 H21 SING N N 62 ND1 C16 H24 SING N N 63 ND1 C16 H25 SING N N 64 ND1 C19 H26 SING N N 65 ND1 C20 H27 SING N N 66 ND1 C21 H28 SING N N 67 ND1 C22 H29 SING N N 68 ND1 C23 H30 SING N N 69 ND1 C30 H31 SING N N 70 ND1 N5 H32 SING N N 71 ND1 C26 H33 SING N N 72 ND1 C25 H34 SING N N 73 # # 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 ND1 SMILES ACDLabs 12.01 "c1cc(cnc1OCCNC[C@H]=[C@H]C(N(C)C)=O)\C(=C(/c2ccccc2)CC(F)(F)F)c4cc3c(F)nnc3cc4" ND1 InChI InChI 1.03 "InChI=1S/C30H29F4N5O2/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38)/b9-6?,28-24-" ND1 InChIKey InChI 1.03 JPFTZIJTXCHJNE-LTZHIIGJSA-N ND1 SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=O)\C=C/CNCCOc1ccc(cn1)/C(=C(/CC(F)(F)F)c2ccccc2)c3ccc4n[nH]c(F)c4c3" ND1 SMILES CACTVS 3.385 "CN(C)C(=O)C=CCNCCOc1ccc(cn1)C(=C(CC(F)(F)F)c2ccccc2)c3ccc4n[nH]c(F)c4c3" ND1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)C=CCNCCOc1ccc(cn1)/C(=C(/CC(F)(F)F)\c2ccccc2)/c3ccc4c(c3)c([nH]n4)F" ND1 SMILES "OpenEye OEToolkits" 2.0.7 "CN(C)C(=O)C=CCNCCOc1ccc(cn1)C(=C(CC(F)(F)F)c2ccccc2)c3ccc4c(c3)c([nH]n4)F" # # 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 ND1 "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-N,N-dimethyl-4-{[2-({5-[(1Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-en-1-yl]pyridin-2-yl}oxy)ethyl]amino}but-2-enamide" ND1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N},~{N}-dimethyl-4-[2-[5-[(~{Z})-4,4,4-tris(fluoranyl)-1-(3-fluoranyl-2~{H}-indazol-5-yl)-2-phenyl-but-1-enyl]pyridin-2-yl]oxyethylamino]but-2-enamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ND1 "Create component" 2019-05-10 RCSB ND1 "Initial release" 2019-06-19 RCSB ##