data_4UT # _chem_comp.id 4UT _chem_comp.name "4-(4-ethylpiperazin-1-yl)-N-[6-(3-methoxyphenyl)-2H-indazol-3-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H29 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-02 _chem_comp.pdbx_modified_date 2015-06-12 _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 455.551 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4UT _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 4ZSA _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 4UT C10 C1 C 0 1 Y N N 199.848 4.348 87.097 -2.493 -1.410 0.225 C10 4UT 1 4UT C17 C2 C 0 1 Y N N 196.145 3.810 82.356 3.481 -2.008 -0.144 C17 4UT 2 4UT C20 C3 C 0 1 Y N N 195.940 6.069 79.393 6.495 0.248 -0.101 C20 4UT 3 4UT C21 C4 C 0 1 Y N N 196.920 6.434 78.472 7.533 -0.674 -0.229 C21 4UT 4 4UT C22 C5 C 0 1 Y N N 196.589 6.929 77.222 8.843 -0.239 -0.257 C22 4UT 5 4UT C24 C6 C 0 1 Y N N 194.262 6.680 77.778 8.102 2.034 -0.028 C24 4UT 6 4UT C26 C7 C 0 1 N N N 192.599 7.194 76.127 9.768 3.729 0.034 C26 4UT 7 4UT C28 C8 C 0 1 Y N N 197.315 6.170 81.447 4.052 0.727 0.059 C28 4UT 8 4UT C01 C9 C 0 1 N N N 205.323 1.737 93.969 -10.616 2.178 -1.466 C01 4UT 9 4UT C02 C10 C 0 1 N N N 204.888 3.059 93.367 -9.853 2.404 -0.159 C02 4UT 10 4UT N03 N1 N 0 1 N N N 204.230 2.928 92.314 -8.506 1.830 -0.273 N03 4UT 11 4UT C04 C11 C 0 1 N N N 202.885 2.748 92.616 -7.665 2.231 0.863 C04 4UT 12 4UT C05 C12 C 0 1 N N N 201.995 2.765 91.381 -6.251 1.680 0.667 C05 4UT 13 4UT N06 N2 N 0 1 N N N 202.176 3.865 90.575 -6.310 0.216 0.549 N06 4UT 14 4UT C07 C13 C 0 1 Y N N 201.369 4.005 89.419 -5.034 -0.327 0.441 C07 4UT 15 4UT C08 C14 C 0 1 Y N N 201.741 4.933 88.459 -4.874 -1.705 0.320 C08 4UT 16 4UT C09 C15 C 0 1 Y N N 200.991 5.110 87.306 -3.613 -2.246 0.212 C09 4UT 17 4UT C11 C16 C 0 1 N N N 199.044 4.525 85.821 -1.140 -1.985 0.104 C11 4UT 18 4UT O12 O1 O 0 1 N N N 199.268 5.469 85.105 -0.999 -3.188 -0.007 O12 4UT 19 4UT N13 N3 N 0 1 N N N 198.035 3.579 85.482 -0.061 -1.179 0.117 N13 4UT 20 4UT C14 C17 C 0 1 Y N N 197.207 3.553 84.306 1.213 -1.721 0.002 C14 4UT 21 4UT N15 N4 N 0 1 Y N N 196.367 2.536 84.120 1.510 -3.025 -0.126 N15 4UT 22 4UT N16 N5 N 0 1 Y N N 195.706 2.664 82.958 2.897 -3.191 -0.215 N16 4UT 23 4UT C18 C18 C 0 1 Y N N 195.760 4.368 81.096 4.819 -1.565 -0.172 C18 4UT 24 4UT C19 C19 C 0 1 Y N N 196.326 5.553 80.646 5.087 -0.217 -0.071 C19 4UT 25 4UT C23 C20 C 0 1 Y N N 195.251 7.052 76.874 9.130 1.110 -0.156 C23 4UT 26 4UT O25 O2 O 0 1 N N N 192.906 6.790 77.436 8.389 3.359 0.076 O25 4UT 27 4UT C27 C21 C 0 1 Y N N 194.613 6.189 79.027 6.785 1.606 0.006 C27 4UT 28 4UT C29 C22 C 0 1 Y N N 197.710 5.606 82.677 2.751 0.353 0.100 C29 4UT 29 4UT C30 C23 C 0 1 Y N N 197.103 4.402 83.157 2.410 -1.011 -0.000 C30 4UT 30 4UT C31 C24 C 0 1 Y N N 199.481 3.403 88.056 -2.657 -0.027 0.347 C31 4UT 31 4UT C32 C25 C 0 1 Y N N 200.235 3.230 89.212 -3.920 0.508 0.455 C32 4UT 32 4UT C33 C26 C 0 1 N N N 203.500 4.173 90.379 -7.151 -0.184 -0.587 C33 4UT 33 4UT C34 C27 C 0 1 N N N 204.410 4.082 91.577 -8.565 0.367 -0.391 C34 4UT 34 4UT H1 H1 H 0 1 N N N 197.961 6.328 78.739 7.312 -1.728 -0.308 H1 4UT 35 4UT H2 H2 H 0 1 N N N 197.363 7.216 76.526 9.646 -0.954 -0.357 H2 4UT 36 4UT H3 H3 H 0 1 N N N 191.507 7.236 76.002 9.857 4.811 0.127 H3 4UT 37 4UT H4 H4 H 0 1 N N N 193.028 8.190 75.941 10.299 3.249 0.856 H4 4UT 38 4UT H5 H5 H 0 1 N N N 193.022 6.473 75.412 10.201 3.409 -0.914 H5 4UT 39 4UT H6 H6 H 0 1 N N N 197.775 7.088 81.111 4.302 1.775 0.137 H6 4UT 40 4UT H7 H7 H 0 1 N N N 205.895 1.923 94.890 -10.084 2.661 -2.286 H7 4UT 41 4UT H8 H8 H 0 1 N N N 204.435 1.132 94.205 -10.692 1.109 -1.662 H8 4UT 42 4UT H9 H9 H 0 1 N N N 205.954 1.196 93.248 -11.616 2.604 -1.381 H9 4UT 43 4UT H10 H10 H 0 1 N N N 205.786 3.655 93.146 -9.777 3.474 0.037 H10 4UT 44 4UT H11 H11 H 0 1 N N N 204.267 3.591 94.103 -10.386 1.922 0.661 H11 4UT 45 4UT H13 H13 H 0 1 N N N 202.565 3.556 93.291 -7.627 3.319 0.922 H13 4UT 46 4UT H14 H14 H 0 1 N N N 202.765 1.779 93.122 -8.086 1.832 1.786 H14 4UT 47 4UT H15 H15 H 0 1 N N N 200.946 2.747 91.711 -5.819 2.101 -0.241 H15 4UT 48 4UT H16 H16 H 0 1 N N N 202.209 1.863 90.788 -5.633 1.951 1.523 H16 4UT 49 4UT H17 H17 H 0 1 N N N 202.629 5.528 88.611 -5.740 -2.350 0.310 H17 4UT 50 4UT H18 H18 H 0 1 N N N 201.295 5.840 86.571 -3.490 -3.314 0.118 H18 4UT 51 4UT H19 H19 H 0 1 N N N 197.884 2.843 86.142 -0.173 -0.219 0.205 H19 4UT 52 4UT H20 H20 H 0 1 N N N 196.245 1.778 84.761 0.860 -3.744 -0.153 H20 4UT 53 4UT H21 H21 H 0 1 N N N 195.023 3.863 80.490 5.627 -2.275 -0.271 H21 4UT 54 4UT H22 H22 H 0 1 N N N 194.978 7.436 75.902 10.156 1.445 -0.177 H22 4UT 55 4UT H23 H23 H 0 1 N N N 193.840 5.897 79.722 5.985 2.324 0.106 H23 4UT 56 4UT H24 H24 H 0 1 N N N 198.479 6.087 83.263 1.977 1.098 0.207 H24 4UT 57 4UT H25 H25 H 0 1 N N N 198.600 2.798 87.899 -1.793 0.622 0.358 H25 4UT 58 4UT H26 H26 H 0 1 N N N 199.940 2.495 89.946 -4.048 1.576 0.549 H26 4UT 59 4UT H27 H27 H 0 1 N N N 203.890 3.486 89.613 -6.730 0.215 -1.510 H27 4UT 60 4UT H28 H28 H 0 1 N N N 203.548 5.206 90.004 -7.189 -1.272 -0.646 H28 4UT 61 4UT H29 H29 H 0 1 N N N 205.452 4.113 91.227 -8.997 -0.054 0.517 H29 4UT 62 4UT H30 H30 H 0 1 N N N 204.216 4.946 92.229 -9.183 0.095 -1.247 H30 4UT 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 4UT C26 O25 SING N N 1 4UT C23 C22 DOUB Y N 2 4UT C23 C24 SING Y N 3 4UT C22 C21 SING Y N 4 4UT O25 C24 SING N N 5 4UT C24 C27 DOUB Y N 6 4UT C21 C20 DOUB Y N 7 4UT C27 C20 SING Y N 8 4UT C20 C19 SING N N 9 4UT C19 C18 DOUB Y N 10 4UT C19 C28 SING Y N 11 4UT C18 C17 SING Y N 12 4UT C28 C29 DOUB Y N 13 4UT C17 N16 DOUB Y N 14 4UT C17 C30 SING Y N 15 4UT C29 C30 SING Y N 16 4UT N16 N15 SING Y N 17 4UT C30 C14 DOUB Y N 18 4UT N15 C14 SING Y N 19 4UT C14 N13 SING N N 20 4UT O12 C11 DOUB N N 21 4UT N13 C11 SING N N 22 4UT C11 C10 SING N N 23 4UT C10 C09 DOUB Y N 24 4UT C10 C31 SING Y N 25 4UT C09 C08 SING Y N 26 4UT C31 C32 DOUB Y N 27 4UT C08 C07 DOUB Y N 28 4UT C32 C07 SING Y N 29 4UT C07 N06 SING N N 30 4UT C33 N06 SING N N 31 4UT C33 C34 SING N N 32 4UT N06 C05 SING N N 33 4UT C05 C04 SING N N 34 4UT C34 N03 SING N N 35 4UT N03 C04 SING N N 36 4UT N03 C02 SING N N 37 4UT C02 C01 SING N N 38 4UT C21 H1 SING N N 39 4UT C22 H2 SING N N 40 4UT C26 H3 SING N N 41 4UT C26 H4 SING N N 42 4UT C26 H5 SING N N 43 4UT C28 H6 SING N N 44 4UT C01 H7 SING N N 45 4UT C01 H8 SING N N 46 4UT C01 H9 SING N N 47 4UT C02 H10 SING N N 48 4UT C02 H11 SING N N 49 4UT C04 H13 SING N N 50 4UT C04 H14 SING N N 51 4UT C05 H15 SING N N 52 4UT C05 H16 SING N N 53 4UT C08 H17 SING N N 54 4UT C09 H18 SING N N 55 4UT N13 H19 SING N N 56 4UT N15 H20 SING N N 57 4UT C18 H21 SING N N 58 4UT C23 H22 SING N N 59 4UT C27 H23 SING N N 60 4UT C29 H24 SING N N 61 4UT C31 H25 SING N N 62 4UT C32 H26 SING N N 63 4UT C33 H27 SING N N 64 4UT C33 H28 SING N N 65 4UT C34 H29 SING N N 66 4UT C34 H30 SING N N 67 # 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 4UT SMILES ACDLabs 12.01 "c2(ccc(N1CCN(CC)CC1)cc2)C(=O)Nc3nnc5c3ccc(c4cccc(c4)OC)c5" 4UT InChI InChI 1.03 "InChI=1S/C27H29N5O2/c1-3-31-13-15-32(16-14-31)22-10-7-19(8-11-22)27(33)28-26-24-12-9-21(18-25(24)29-30-26)20-5-4-6-23(17-20)34-2/h4-12,17-18H,3,13-16H2,1-2H3,(H2,28,29,30,33)" 4UT InChIKey InChI 1.03 LDEZCHXBGZHBFD-UHFFFAOYSA-N 4UT SMILES_CANONICAL CACTVS 3.385 "CCN1CCN(CC1)c2ccc(cc2)C(=O)Nc3[nH]nc4cc(ccc34)c5cccc(OC)c5" 4UT SMILES CACTVS 3.385 "CCN1CCN(CC1)c2ccc(cc2)C(=O)Nc3[nH]nc4cc(ccc34)c5cccc(OC)c5" 4UT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4ccc(cc4n[nH]3)c5cccc(c5)OC" 4UT SMILES "OpenEye OEToolkits" 1.9.2 "CCN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4ccc(cc4n[nH]3)c5cccc(c5)OC" # 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 4UT "SYSTEMATIC NAME" ACDLabs 12.01 "4-(4-ethylpiperazin-1-yl)-N-[6-(3-methoxyphenyl)-2H-indazol-3-yl]benzamide" 4UT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(4-ethylpiperazin-1-yl)-N-[6-(3-methoxyphenyl)-2H-indazol-3-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 4UT "Create component" 2015-06-02 RCSB 4UT "Initial release" 2015-06-17 RCSB #