data_M7T # _chem_comp.id M7T _chem_comp.name "~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H28 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-04 _chem_comp.pdbx_modified_date 2019-11-01 _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 412.548 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M7T _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 6T1J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 M7T O1 O1 O 0 1 N N N -2.512 17.090 19.691 6.242 0.257 0.428 O1 M7T 1 M7T C15 C1 C 0 1 N N N -3.074 16.268 18.977 5.129 -0.218 0.289 C15 M7T 2 M7T C16 C2 C 0 1 Y N N -4.197 15.491 19.564 4.975 -1.633 -0.061 C16 M7T 3 M7T S S1 S 0 1 Y N N -4.423 15.589 21.258 3.796 -2.734 0.638 S M7T 4 M7T C19 C3 C 0 1 Y N N -5.735 14.491 21.211 4.358 -4.023 -0.327 C19 M7T 5 M7T C18 C4 C 0 1 Y N N -6.017 14.054 19.968 5.365 -3.628 -1.115 C18 M7T 6 M7T C17 C5 C 0 1 Y N N -5.165 14.603 18.990 5.720 -2.306 -0.988 C17 M7T 7 M7T N3 N1 N 0 1 N N N -2.627 15.972 17.737 4.040 0.556 0.463 N3 M7T 8 M7T C14 C6 C 0 1 N N N -3.283 15.054 16.797 4.180 1.993 0.737 C14 M7T 9 M7T C13 C7 C 0 1 N N N -2.829 15.335 15.377 3.375 2.773 -0.311 C13 M7T 10 M7T C21 C8 C 0 1 N N N -1.342 16.466 17.235 2.691 -0.020 0.377 C21 M7T 11 M7T C20 C9 C 0 1 N N N -0.641 15.384 16.457 1.890 0.763 -0.671 C20 M7T 12 M7T N2 N2 N 0 1 N N N -1.395 15.066 15.239 2.026 2.195 -0.392 N2 M7T 13 M7T C C10 C 0 1 N N N -0.830 15.008 14.002 0.937 2.969 -0.218 C M7T 14 M7T O O2 O 0 1 N N N -1.507 15.038 12.981 1.061 4.171 -0.081 O M7T 15 M7T N N3 N 0 1 N N N 0.504 14.903 14.000 -0.289 2.411 -0.195 N M7T 16 M7T C1 C11 C 0 1 N N N 1.163 14.223 12.900 -1.464 3.236 0.102 C1 M7T 17 M7T C2 C12 C 0 1 Y N N 2.583 14.680 12.678 -2.702 2.378 0.065 C2 M7T 18 M7T C12 C13 C 0 1 Y N N 3.475 13.868 11.999 -3.396 2.216 -1.120 C12 M7T 19 M7T C11 C14 C 0 1 Y N N 4.720 14.333 11.628 -4.532 1.429 -1.154 C11 M7T 20 M7T C5 C15 C 0 1 Y N N 5.113 15.628 11.919 -4.974 0.804 -0.003 C5 M7T 21 M7T C4 C16 C 0 1 Y N N 4.247 16.424 12.657 -4.280 0.964 1.181 C4 M7T 22 M7T C3 C17 C 0 1 Y N N 3.000 15.957 13.031 -3.141 1.747 1.214 C3 M7T 23 M7T C6 C18 C 0 1 N N N 6.364 16.199 11.293 -6.213 -0.053 -0.040 C6 M7T 24 M7T N1 N4 N 0 1 N N N 6.386 16.032 9.829 -5.841 -1.439 -0.356 N1 M7T 25 M7T C10 C19 C 0 1 N N N 7.695 16.322 9.235 -7.040 -2.258 -0.636 C10 M7T 26 M7T C9 C20 C 0 1 N N N 7.400 16.485 7.784 -6.749 -3.677 -0.113 C9 M7T 27 M7T C8 C21 C 0 1 N N N 6.126 17.201 7.766 -5.333 -3.598 0.503 C8 M7T 28 M7T C7 C22 C 0 1 N N N 5.465 16.944 9.141 -5.168 -2.086 0.799 C7 M7T 29 M7T H1 H1 H 0 1 N N N -6.282 14.180 22.089 3.955 -5.025 -0.305 H1 M7T 30 M7T H2 H2 H 0 1 N N N -6.812 13.357 19.745 5.860 -4.298 -1.802 H2 M7T 31 M7T H3 H3 H 0 1 N N N -5.233 14.382 17.935 6.510 -1.846 -1.562 H3 M7T 32 M7T H4 H4 H 0 1 N N N -4.373 15.187 16.862 3.795 2.215 1.733 H4 M7T 33 M7T H5 H5 H 0 1 N N N -3.024 14.018 17.062 5.231 2.276 0.680 H5 M7T 34 M7T H6 H6 H 0 1 N N N -3.025 16.390 15.135 3.308 3.820 -0.015 H6 M7T 35 M7T H7 H7 H 0 1 N N N -3.388 14.690 14.683 3.868 2.697 -1.280 H7 M7T 36 M7T H8 H8 H 0 1 N N N -0.712 16.770 18.084 2.759 -1.066 0.078 H8 M7T 37 M7T H9 H9 H 0 1 N N N -1.516 17.332 16.579 2.199 0.052 1.347 H9 M7T 38 M7T H10 H10 H 0 1 N N N -0.561 14.482 17.081 2.277 0.545 -1.666 H10 M7T 39 M7T H11 H11 H 0 1 N N N 0.366 15.729 16.181 0.839 0.478 -0.616 H11 M7T 40 M7T H12 H12 H 0 1 N N N 1.042 15.289 14.749 -0.395 1.464 -0.376 H12 M7T 41 M7T H13 H13 H 0 1 N N N 0.589 14.410 11.981 -1.357 3.676 1.093 H13 M7T 42 M7T H14 H14 H 0 1 N N N 1.173 13.144 13.113 -1.549 4.028 -0.641 H14 M7T 43 M7T H15 H15 H 0 1 N N N 3.192 12.855 11.756 -3.051 2.705 -2.019 H15 M7T 44 M7T H16 H16 H 0 1 N N N 5.398 13.677 11.103 -5.075 1.304 -2.079 H16 M7T 45 M7T H17 H17 H 0 1 N N N 4.551 17.420 12.943 -4.625 0.476 2.080 H17 M7T 46 M7T H18 H18 H 0 1 N N N 2.342 16.593 13.605 -2.596 1.870 2.139 H18 M7T 47 M7T H19 H19 H 0 1 N N N 7.238 15.686 11.720 -6.706 -0.022 0.932 H19 M7T 48 M7T H20 H20 H 0 1 N N N 6.418 17.272 11.527 -6.893 0.324 -0.803 H20 M7T 49 M7T H22 H22 H 0 1 N N N 8.394 15.489 9.401 -7.904 -1.842 -0.118 H22 M7T 50 M7T H23 H23 H 0 1 N N N 8.119 17.246 9.655 -7.229 -2.286 -1.709 H23 M7T 51 M7T H24 H24 H 0 1 N N N 7.307 15.506 7.291 -7.478 -3.957 0.648 H24 M7T 52 M7T H25 H25 H 0 1 N N N 8.187 17.072 7.288 -6.766 -4.394 -0.934 H25 M7T 53 M7T H26 H26 H 0 1 N N N 6.296 18.278 7.620 -5.280 -4.179 1.424 H26 M7T 54 M7T H27 H27 H 0 1 N N N 5.485 16.818 6.958 -4.582 -3.936 -0.211 H27 M7T 55 M7T H28 H28 H 0 1 N N N 5.358 17.884 9.702 -4.114 -1.814 0.831 H28 M7T 56 M7T H29 H29 H 0 1 N N N 4.477 16.477 9.016 -5.665 -1.820 1.732 H29 M7T 57 # # 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 M7T C8 C9 SING N N 1 M7T C8 C7 SING N N 2 M7T C9 C10 SING N N 3 M7T C7 N1 SING N N 4 M7T C10 N1 SING N N 5 M7T N1 C6 SING N N 6 M7T C6 C5 SING N N 7 M7T C11 C5 DOUB Y N 8 M7T C11 C12 SING Y N 9 M7T C5 C4 SING Y N 10 M7T C12 C2 DOUB Y N 11 M7T C4 C3 DOUB Y N 12 M7T C2 C1 SING N N 13 M7T C2 C3 SING Y N 14 M7T C1 N SING N N 15 M7T O C DOUB N N 16 M7T N C SING N N 17 M7T C N2 SING N N 18 M7T N2 C13 SING N N 19 M7T N2 C20 SING N N 20 M7T C13 C14 SING N N 21 M7T C20 C21 SING N N 22 M7T C14 N3 SING N N 23 M7T C21 N3 SING N N 24 M7T N3 C15 SING N N 25 M7T C15 C16 SING N N 26 M7T C15 O1 DOUB N N 27 M7T C17 C16 DOUB Y N 28 M7T C17 C18 SING Y N 29 M7T C16 S SING Y N 30 M7T C18 C19 DOUB Y N 31 M7T C19 S SING Y N 32 M7T C19 H1 SING N N 33 M7T C18 H2 SING N N 34 M7T C17 H3 SING N N 35 M7T C14 H4 SING N N 36 M7T C14 H5 SING N N 37 M7T C13 H6 SING N N 38 M7T C13 H7 SING N N 39 M7T C21 H8 SING N N 40 M7T C21 H9 SING N N 41 M7T C20 H10 SING N N 42 M7T C20 H11 SING N N 43 M7T N H12 SING N N 44 M7T C1 H13 SING N N 45 M7T C1 H14 SING N N 46 M7T C12 H15 SING N N 47 M7T C11 H16 SING N N 48 M7T C4 H17 SING N N 49 M7T C3 H18 SING N N 50 M7T C6 H19 SING N N 51 M7T C6 H20 SING N N 52 M7T C10 H22 SING N N 53 M7T C10 H23 SING N N 54 M7T C9 H24 SING N N 55 M7T C9 H25 SING N N 56 M7T C8 H26 SING N N 57 M7T C8 H27 SING N N 58 M7T C7 H28 SING N N 59 M7T C7 H29 SING N N 60 # # 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 M7T InChI InChI 1.03 "InChI=1S/C22H28N4O2S/c27-21(20-4-3-15-29-20)25-11-13-26(14-12-25)22(28)23-16-18-5-7-19(8-6-18)17-24-9-1-2-10-24/h3-8,15H,1-2,9-14,16-17H2,(H,23,28)" M7T InChIKey InChI 1.03 UTOUOHONUGPBCF-UHFFFAOYSA-N M7T SMILES_CANONICAL CACTVS 3.385 "O=C(NCc1ccc(CN2CCCC2)cc1)N3CCN(CC3)C(=O)c4sccc4" M7T SMILES CACTVS 3.385 "O=C(NCc1ccc(CN2CCCC2)cc1)N3CCN(CC3)C(=O)c4sccc4" M7T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NCc3ccc(cc3)CN4CCCC4" M7T SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NCc3ccc(cc3)CN4CCCC4" # _pdbx_chem_comp_identifier.comp_id M7T _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M7T "Create component" 2019-10-04 PDBE M7T "Initial release" 2019-11-06 RCSB ##