data_34Y # _chem_comp.id 34Y _chem_comp.name "4-[(4-methylpiperazin-1-yl)methyl]-N-{3-[3-methyl-4-({[5-(propan-2-yl)-1,2-oxazol-3-yl]carbamoyl}amino)phenyl]-1H-pyrazol-5-yl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H36 N8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-24 _chem_comp.pdbx_modified_date 2016-05-13 _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 556.659 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 34Y _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 5IUH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 34Y C10 C1 C 0 1 N N N 14.835 -16.536 -17.632 -8.729 4.145 0.680 C10 34Y 1 34Y C11 C2 C 0 1 N N N 15.499 -17.575 -18.502 -9.666 4.280 1.882 C11 34Y 2 34Y C12 C3 C 0 1 Y N N 19.893 -15.243 -11.888 -3.738 -1.061 -0.707 C12 34Y 3 34Y C13 C4 C 0 1 Y N N 18.771 -15.542 -10.928 -4.656 -2.104 -0.678 C13 34Y 4 34Y C14 C5 C 0 1 Y N N 18.693 -14.859 -9.578 -4.248 -3.382 -0.317 C14 34Y 5 34Y C15 C6 C 0 1 Y N N 19.747 -13.843 -9.190 -2.930 -3.618 0.013 C15 34Y 6 34Y C16 C7 C 0 1 Y N N 20.868 -13.548 -10.154 -2.008 -2.574 -0.016 C16 34Y 7 34Y C17 C8 C 0 1 Y N N 20.944 -14.225 -11.504 -2.420 -1.293 -0.379 C17 34Y 8 34Y C18 C9 C 0 1 Y N N 21.929 -12.527 -9.834 -0.589 -2.826 0.340 C18 34Y 9 34Y C19 C10 C 0 1 Y N N 21.794 -11.431 -9.021 0.441 -1.867 0.352 C19 34Y 10 34Y C20 C11 C 0 1 Y N N 23.002 -10.777 -9.053 1.587 -2.494 0.731 C20 34Y 11 34Y N01 N1 N 0 1 N N N 17.800 -16.503 -11.308 -5.994 -1.866 -1.012 N01 34Y 12 34Y C02 C12 C 0 1 N N N 17.136 -16.367 -12.556 -6.570 -0.691 -0.692 C02 34Y 13 34Y N03 N2 N 0 1 N N N 16.162 -17.359 -12.869 -7.882 -0.496 -0.932 N03 34Y 14 34Y O04 O1 O 0 1 N N N 17.391 -15.427 -13.283 -5.906 0.194 -0.186 O04 34Y 15 34Y C05 C13 C 0 1 Y N N 15.447 -17.366 -14.089 -8.478 0.721 -0.600 C05 34Y 16 34Y N06 N3 N 0 1 Y N N 14.309 -18.054 -14.312 -9.731 1.053 -0.771 N06 34Y 17 34Y O07 O2 O 0 1 Y N N 13.933 -17.839 -15.631 -9.948 2.178 -0.383 O07 34Y 18 34Y C08 C14 C 0 1 Y N N 14.858 -17.031 -16.203 -8.842 2.755 0.109 C08 34Y 19 34Y C09 C15 C 0 1 Y N N 15.801 -16.736 -15.268 -7.848 1.844 -0.002 C09 34Y 20 34Y N21 N4 N 0 1 Y N N 23.819 -11.450 -9.875 1.289 -3.802 0.950 N21 34Y 21 34Y N22 N5 N 0 1 Y N N 23.153 -12.546 -10.371 -0.078 -3.982 0.704 N22 34Y 22 34Y N23 N6 N 0 1 N N N 23.395 -9.573 -8.402 2.841 -1.902 0.870 N23 34Y 23 34Y C24 C16 C 0 1 N N N 22.648 -8.920 -7.367 2.997 -0.587 0.618 C24 34Y 24 34Y C25 C17 C 0 1 Y N N 23.227 -7.616 -6.830 4.327 0.041 0.765 C25 34Y 25 34Y O26 O3 O 0 1 N N N 21.597 -9.350 -6.958 2.043 0.083 0.271 O26 34Y 26 34Y C27 C18 C 0 1 Y N N 24.576 -7.164 -7.334 5.424 -0.726 1.158 C27 34Y 27 34Y C28 C19 C 0 1 Y N N 25.176 -5.865 -6.845 6.663 -0.134 1.293 C28 34Y 28 34Y C29 C20 C 0 1 Y N N 24.429 -5.002 -5.858 6.818 1.218 1.040 C29 34Y 29 34Y C30 C21 C 0 1 Y N N 23.062 -5.453 -5.367 5.734 1.984 0.650 C30 34Y 30 34Y C31 C22 C 0 1 Y N N 22.460 -6.756 -5.852 4.491 1.403 0.505 C31 34Y 31 34Y C32 C23 C 0 1 N N N 25.029 -3.687 -5.388 8.174 1.858 1.189 C32 34Y 32 34Y N33 N7 N 0 1 N N N 24.595 -2.746 -6.179 8.894 1.785 -0.089 N33 34Y 33 34Y C34 C24 C 0 1 N N N 25.267 -2.593 -7.355 9.205 0.392 -0.439 C34 34Y 34 34Y C35 C25 C 0 1 N N N 26.347 -1.536 -7.316 9.882 0.353 -1.811 C35 34Y 35 34Y N36 N8 N 0 1 N N N 25.915 -0.370 -6.789 11.104 1.169 -1.776 N36 34Y 36 34Y C37 C26 C 0 1 N N N 25.351 -0.560 -5.571 10.792 2.562 -1.425 C37 34Y 37 34Y C38 C27 C 0 1 N N N 24.223 -1.571 -5.616 10.116 2.601 -0.053 C38 34Y 38 34Y C39 C28 C 0 1 N N N 26.879 0.482 -6.721 12.090 0.601 -0.847 C39 34Y 39 34Y C40 C29 C 0 1 N N N 17.570 -15.175 -8.615 -5.246 -4.510 -0.286 C40 34Y 40 34Y C41 C30 C 0 1 N N N 13.404 -16.357 -18.066 -9.120 5.168 -0.389 C41 34Y 41 34Y H1 H1 H 0 1 N N N 15.375 -15.581 -17.708 -7.702 4.326 0.997 H1 34Y 42 34Y H2 H2 H 0 1 N N N 16.544 -17.706 -18.185 -9.388 3.552 2.643 H2 34Y 43 34Y H3 H3 H 0 1 N N N 14.964 -18.531 -18.404 -9.585 5.286 2.294 H3 34Y 44 34Y H4 H4 H 0 1 N N N 15.473 -17.246 -19.551 -10.693 4.100 1.564 H4 34Y 45 34Y H5 H5 H 0 1 N N N 19.946 -15.750 -12.840 -4.057 -0.069 -0.993 H5 34Y 46 34Y H6 H6 H 0 1 N N N 19.696 -13.337 -8.237 -2.613 -4.611 0.295 H6 34Y 47 34Y H7 H7 H 0 1 N N N 21.743 -13.983 -12.189 -1.706 -0.482 -0.402 H7 34Y 48 34Y H8 H8 H 0 1 N N N 20.914 -11.140 -8.466 0.341 -0.821 0.105 H8 34Y 49 34Y H9 H9 H 0 1 N N N 17.585 -17.269 -10.703 -6.506 -2.547 -1.475 H9 34Y 50 34Y H10 H10 H 0 1 N N N 15.977 -18.078 -12.200 -8.411 -1.201 -1.335 H10 34Y 51 34Y H11 H11 H 0 1 N N N 16.674 -16.118 -15.420 -6.814 1.948 0.293 H11 34Y 52 34Y H12 H12 H 0 1 N N N 24.761 -11.196 -10.093 1.913 -4.489 1.232 H12 34Y 53 34Y H13 H13 H 0 1 N N N 24.256 -9.152 -8.688 3.601 -2.436 1.147 H13 34Y 54 34Y H14 H14 H 0 1 N N N 25.115 -7.771 -8.047 5.304 -1.781 1.357 H14 34Y 55 34Y H15 H15 H 0 1 N N N 26.145 -5.553 -7.204 7.513 -0.726 1.598 H15 34Y 56 34Y H16 H16 H 0 1 N N N 22.516 -4.839 -4.666 5.862 3.038 0.454 H16 34Y 57 34Y H17 H17 H 0 1 N N N 21.488 -7.069 -5.501 3.647 2.001 0.196 H17 34Y 58 34Y H18 H18 H 0 1 N N N 26.127 -3.739 -5.435 8.053 2.902 1.479 H18 34Y 59 34Y H19 H19 H 0 1 N N N 24.715 -3.481 -4.354 8.742 1.331 1.957 H19 34Y 60 34Y H21 H21 H 0 1 N N N 24.541 -2.317 -8.134 9.876 -0.030 0.309 H21 34Y 61 34Y H22 H22 H 0 1 N N N 25.734 -3.555 -7.614 8.284 -0.190 -0.472 H22 34Y 62 34Y H23 H23 H 0 1 N N N 27.183 -1.909 -6.707 10.140 -0.677 -2.060 H23 34Y 63 34Y H24 H24 H 0 1 N N N 26.696 -1.351 -8.343 9.201 0.750 -2.564 H24 34Y 64 34Y H26 H26 H 0 1 N N N 26.123 -0.921 -4.875 11.714 3.144 -1.393 H26 34Y 65 34Y H27 H27 H 0 1 N N N 24.953 0.400 -5.211 10.122 2.984 -2.174 H27 34Y 66 34Y H28 H28 H 0 1 N N N 23.394 -1.147 -6.202 9.858 3.631 0.196 H28 34Y 67 34Y H29 H29 H 0 1 N N N 23.884 -1.765 -4.588 10.796 2.204 0.700 H29 34Y 68 34Y H30 H30 H 0 1 N N N 26.507 1.423 -6.290 12.353 -0.407 -1.168 H30 34Y 69 34Y H31 H31 H 0 1 N N N 27.680 0.079 -6.085 12.984 1.225 -0.840 H31 34Y 70 34Y H32 H32 H 0 1 N N N 27.273 0.671 -7.731 11.665 0.563 0.156 H32 34Y 71 34Y H33 H33 H 0 1 N N N 17.869 -16.008 -7.963 -5.279 -4.994 -1.262 H33 34Y 72 34Y H34 H34 H 0 1 N N N 17.353 -14.288 -8.001 -4.949 -5.237 0.470 H34 34Y 73 34Y H35 H35 H 0 1 N N N 16.670 -15.458 -9.181 -6.233 -4.116 -0.043 H35 34Y 74 34Y H36 H36 H 0 1 N N N 12.920 -15.600 -17.432 -10.147 4.987 -0.707 H36 34Y 75 34Y H37 H37 H 0 1 N N N 13.378 -16.028 -19.115 -9.039 6.174 0.023 H37 34Y 76 34Y H38 H38 H 0 1 N N N 12.869 -17.313 -17.968 -8.453 5.072 -1.245 H38 34Y 77 # 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 34Y C11 C10 SING N N 1 34Y C41 C10 SING N N 2 34Y C10 C08 SING N N 3 34Y C08 O07 SING Y N 4 34Y C08 C09 DOUB Y N 5 34Y O07 N06 SING Y N 6 34Y C09 C05 SING Y N 7 34Y N06 C05 DOUB Y N 8 34Y C05 N03 SING N N 9 34Y O04 C02 DOUB N N 10 34Y N03 C02 SING N N 11 34Y C02 N01 SING N N 12 34Y C12 C17 DOUB Y N 13 34Y C12 C13 SING Y N 14 34Y C17 C16 SING Y N 15 34Y N01 C13 SING N N 16 34Y C13 C14 DOUB Y N 17 34Y N22 N21 SING Y N 18 34Y N22 C18 DOUB Y N 19 34Y C16 C18 SING N N 20 34Y C16 C15 DOUB Y N 21 34Y N21 C20 SING Y N 22 34Y C18 C19 SING Y N 23 34Y C14 C15 SING Y N 24 34Y C14 C40 SING N N 25 34Y C20 C19 DOUB Y N 26 34Y C20 N23 SING N N 27 34Y N23 C24 SING N N 28 34Y C24 O26 DOUB N N 29 34Y C24 C25 SING N N 30 34Y C34 C35 SING N N 31 34Y C34 N33 SING N N 32 34Y C27 C28 DOUB Y N 33 34Y C27 C25 SING Y N 34 34Y C35 N36 SING N N 35 34Y C28 C29 SING Y N 36 34Y C25 C31 DOUB Y N 37 34Y N36 C39 SING N N 38 34Y N36 C37 SING N N 39 34Y N33 C38 SING N N 40 34Y N33 C32 SING N N 41 34Y C29 C32 SING N N 42 34Y C29 C30 DOUB Y N 43 34Y C31 C30 SING Y N 44 34Y C38 C37 SING N N 45 34Y C10 H1 SING N N 46 34Y C11 H2 SING N N 47 34Y C11 H3 SING N N 48 34Y C11 H4 SING N N 49 34Y C12 H5 SING N N 50 34Y C15 H6 SING N N 51 34Y C17 H7 SING N N 52 34Y C19 H8 SING N N 53 34Y N01 H9 SING N N 54 34Y N03 H10 SING N N 55 34Y C09 H11 SING N N 56 34Y N21 H12 SING N N 57 34Y N23 H13 SING N N 58 34Y C27 H14 SING N N 59 34Y C28 H15 SING N N 60 34Y C30 H16 SING N N 61 34Y C31 H17 SING N N 62 34Y C32 H18 SING N N 63 34Y C32 H19 SING N N 64 34Y C34 H21 SING N N 65 34Y C34 H22 SING N N 66 34Y C35 H23 SING N N 67 34Y C35 H24 SING N N 68 34Y C37 H26 SING N N 69 34Y C37 H27 SING N N 70 34Y C38 H28 SING N N 71 34Y C38 H29 SING N N 72 34Y C39 H30 SING N N 73 34Y C39 H31 SING N N 74 34Y C39 H32 SING N N 75 34Y C40 H33 SING N N 76 34Y C40 H34 SING N N 77 34Y C40 H35 SING N N 78 34Y C41 H36 SING N N 79 34Y C41 H37 SING N N 80 34Y C41 H38 SING N N 81 # 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 34Y SMILES ACDLabs 12.01 "C(c5onc(NC(Nc1ccc(cc1C)c4cc(NC(=O)c2ccc(cc2)CN3CCN(CC3)C)nn4)=O)c5)(C)C" 34Y InChI InChI 1.03 "InChI=1S/C30H36N8O3/c1-19(2)26-17-28(36-41-26)33-30(40)31-24-10-9-23(15-20(24)3)25-16-27(35-34-25)32-29(39)22-7-5-21(6-8-22)18-38-13-11-37(4)12-14-38/h5-10,15-17,19H,11-14,18H2,1-4H3,(H2,31,33,36,40)(H2,32,34,35,39)" 34Y InChIKey InChI 1.03 DGTHZVANBQORTH-UHFFFAOYSA-N 34Y SMILES_CANONICAL CACTVS 3.385 "CC(C)c1onc(NC(=O)Nc2ccc(cc2C)c3cc([nH]n3)NC(=O)c4ccc(CN5CCN(C)CC5)cc4)c1" 34Y SMILES CACTVS 3.385 "CC(C)c1onc(NC(=O)Nc2ccc(cc2C)c3cc([nH]n3)NC(=O)c4ccc(CN5CCN(C)CC5)cc4)c1" 34Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cc(ccc1NC(=O)Nc2cc(on2)C(C)C)c3cc([nH]n3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C" 34Y SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cc(ccc1NC(=O)Nc2cc(on2)C(C)C)c3cc([nH]n3)NC(=O)c4ccc(cc4)CN5CCN(CC5)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 34Y "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(4-methylpiperazin-1-yl)methyl]-N-{3-[3-methyl-4-({[5-(propan-2-yl)-1,2-oxazol-3-yl]carbamoyl}amino)phenyl]-1H-pyrazol-5-yl}benzamide" 34Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-[(4-methylpiperazin-1-yl)methyl]-~{N}-[3-[3-methyl-4-[(5-propan-2-yl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1~{H}-pyrazol-5-yl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 34Y "Create component" 2016-03-24 PDBJ 34Y "Initial release" 2016-05-18 RCSB #