data_M2Z # _chem_comp.id M2Z _chem_comp.name "1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H29 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-02 _chem_comp.pdbx_modified_date 2019-10-11 _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 419.516 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M2Z _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 6SZM _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 M2Z C10 C1 C 0 1 Y N N -16.180 39.012 16.600 0.663 1.598 0.790 C10 M2Z 1 M2Z C13 C2 C 0 1 Y N N -13.186 40.813 15.427 3.743 -0.554 0.753 C13 M2Z 2 M2Z C17 C3 C 0 1 N N N -9.987 42.374 12.852 7.797 -0.437 -1.674 C17 M2Z 3 M2Z C20 C4 C 0 1 N N N -11.818 40.465 11.836 6.164 -1.505 0.422 C20 M2Z 4 M2Z C21 C5 C 0 1 Y N N -13.863 39.355 13.656 4.272 1.568 -0.257 C21 M2Z 5 M2Z C22 C6 C 0 1 Y N N -14.926 38.899 14.436 2.978 1.993 -0.046 C22 M2Z 6 M2Z C24 C7 C 0 1 N N N -15.501 36.587 16.548 -0.192 -0.525 -0.278 C24 M2Z 7 M2Z C26 C8 C 0 1 Y N N -18.935 34.328 19.442 -4.143 -1.574 0.331 C26 M2Z 8 M2Z C28 C9 C 0 1 N N N -21.025 33.799 18.424 -3.262 -3.351 1.644 C28 M2Z 9 M2Z C01 C10 C 0 1 N N N -14.392 34.626 20.993 -5.685 2.161 -2.235 C01 M2Z 10 M2Z C03 C11 C 0 1 Y N N -16.672 34.561 20.258 -4.958 0.280 -0.974 C03 M2Z 11 M2Z C04 C12 C 0 1 Y N N -16.565 35.742 19.504 -3.855 1.029 -0.601 C04 M2Z 12 M2Z C05 C13 C 0 1 Y N N -17.630 36.196 18.674 -2.889 0.476 0.236 C05 M2Z 13 M2Z C06 C14 C 0 1 Y N N -17.382 37.455 17.999 -1.706 1.278 0.637 C06 M2Z 14 M2Z C07 C15 C 0 1 Y N N -18.140 38.537 18.452 -1.868 2.513 1.261 C07 M2Z 15 M2Z C09 C16 C 0 1 Y N N -17.001 40.019 17.102 0.411 2.822 1.409 C09 M2Z 16 M2Z C11 C17 C 0 1 Y N N -15.165 39.413 15.686 2.056 1.142 0.562 C11 M2Z 17 M2Z C12 C18 C 0 1 Y N N -14.252 40.344 16.204 2.448 -0.133 0.966 C12 M2Z 18 M2Z C14 C19 C 0 1 Y N N -12.982 40.303 14.147 4.660 0.294 0.142 C14 M2Z 19 M2Z C16 C20 C 0 1 N N N -11.403 42.202 13.409 6.332 -0.035 -1.493 C16 M2Z 20 M2Z C19 C21 C 0 1 N N N -10.477 40.773 11.152 7.630 -1.908 0.242 C19 M2Z 21 M2Z C23 C22 C 0 1 Y N N -16.361 37.698 17.061 -0.415 0.805 0.394 C23 M2Z 22 M2Z C25 C23 C 0 1 Y N N -18.829 35.502 18.674 -3.036 -0.829 0.701 C25 M2Z 23 M2Z C29 C24 C 0 1 Y N N -17.881 33.863 20.227 -5.104 -1.022 -0.509 C29 M2Z 24 M2Z C31 C25 C 0 1 N N N -18.028 31.484 20.351 -7.343 -1.675 -0.038 C31 M2Z 25 M2Z N08 N1 N 0 1 Y N N -17.968 39.762 17.981 -0.823 3.231 1.620 N08 M2Z 26 M2Z N15 N2 N 0 1 N N N -11.866 40.788 13.291 5.970 -0.135 -0.072 N15 M2Z 27 M2Z N18 N3 N 0 1 N N N -9.900 42.033 11.474 7.991 -1.808 -1.179 N18 M2Z 28 M2Z O02 O1 O 0 1 N N N -15.667 34.037 21.093 -5.899 0.818 -1.795 O02 M2Z 29 M2Z O27 O2 O 0 1 N N N -20.104 33.572 19.468 -4.287 -2.848 0.785 O27 M2Z 30 M2Z O30 O3 O 0 1 N N N -18.049 32.717 21.011 -6.188 -1.758 -0.877 O30 M2Z 31 M2Z H131 H1 H 0 0 N N N -12.523 41.569 15.820 4.048 -1.542 1.066 H131 M2Z 32 M2Z H172 H2 H 0 0 N N N -9.303 41.726 13.420 8.059 -0.391 -2.731 H172 M2Z 33 M2Z H171 H3 H 0 0 N N N -9.684 43.424 12.976 8.434 0.246 -1.111 H171 M2Z 34 M2Z H201 H4 H 0 0 N N N -12.602 41.047 11.330 5.527 -2.188 -0.141 H201 M2Z 35 M2Z H202 H5 H 0 0 N N N -12.024 39.391 11.717 5.902 -1.551 1.479 H202 M2Z 36 M2Z H211 H6 H 0 0 N N N -13.726 38.964 12.659 4.985 2.225 -0.731 H211 M2Z 37 M2Z H221 H7 H 0 0 N N N -15.574 38.126 14.049 2.677 2.983 -0.355 H221 M2Z 38 M2Z H241 H8 H 0 0 N N N -14.614 36.483 17.190 -0.113 -1.306 0.479 H241 M2Z 39 M2Z H242 H9 H 0 0 N N N -16.072 35.647 16.557 -1.030 -0.744 -0.939 H242 M2Z 40 M2Z H243 H10 H 0 0 N N N -15.184 36.814 15.519 0.729 -0.488 -0.859 H243 M2Z 41 M2Z H281 H11 H 0 0 N N N -21.900 33.145 18.557 -3.198 -2.728 2.536 H281 M2Z 42 M2Z H282 H12 H 0 0 N N N -21.347 34.851 18.442 -3.500 -4.375 1.932 H282 M2Z 43 M2Z H283 H13 H 0 0 N N N -20.546 33.578 17.459 -2.307 -3.333 1.119 H283 M2Z 44 M2Z H011 H14 H 0 0 N N N -13.703 34.130 21.692 -5.638 2.823 -1.370 H011 M2Z 45 M2Z H012 H15 H 0 0 N N N -14.016 34.514 19.965 -4.747 2.218 -2.787 H012 M2Z 46 M2Z H013 H16 H 0 0 N N N -14.461 35.695 21.243 -6.507 2.467 -2.882 H013 M2Z 47 M2Z H041 H17 H 0 0 N N N -15.654 36.319 19.555 -3.742 2.041 -0.962 H041 M2Z 48 M2Z H071 H18 H 0 0 N N N -18.890 38.369 19.211 -2.863 2.887 1.453 H071 M2Z 49 M2Z H091 H19 H 0 0 N N N -16.849 41.035 16.770 1.239 3.442 1.720 H091 M2Z 50 M2Z H121 H20 H 0 0 N N N -14.373 40.703 17.215 1.737 -0.791 1.444 H121 M2Z 51 M2Z H162 H21 H 0 0 N N N -11.408 42.493 14.470 6.192 0.992 -1.832 H162 M2Z 52 M2Z H161 H22 H 0 0 N N N -12.090 42.852 12.847 5.697 -0.701 -2.078 H161 M2Z 53 M2Z H191 H23 H 0 0 N N N -10.636 40.741 10.064 8.264 -1.242 0.826 H191 M2Z 54 M2Z H192 H24 H 0 0 N N N -9.761 39.989 11.441 7.769 -2.934 0.581 H192 M2Z 55 M2Z H251 H25 H 0 0 N N N -19.668 35.856 18.094 -2.288 -1.259 1.351 H251 M2Z 56 M2Z H313 H26 H 0 0 N N N -18.170 30.674 21.082 -7.087 -2.012 0.966 H313 M2Z 57 M2Z H311 H27 H 0 0 N N N -18.837 31.453 19.607 -7.689 -0.642 0.002 H311 M2Z 58 M2Z H312 H28 H 0 0 N N N -17.060 31.355 19.845 -8.132 -2.308 -0.444 H312 M2Z 59 M2Z H181 H29 H 0 0 N N N -8.934 42.012 11.216 8.939 -2.117 -1.334 H1 M2Z 60 # # 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 M2Z C19 N18 SING N N 1 M2Z C19 C20 SING N N 2 M2Z N18 C17 SING N N 3 M2Z C20 N15 SING N N 4 M2Z C17 C16 SING N N 5 M2Z N15 C16 SING N N 6 M2Z N15 C14 SING N N 7 M2Z C21 C14 DOUB Y N 8 M2Z C21 C22 SING Y N 9 M2Z C14 C13 SING Y N 10 M2Z C22 C11 DOUB Y N 11 M2Z C13 C12 DOUB Y N 12 M2Z C11 C12 SING Y N 13 M2Z C11 C10 SING N N 14 M2Z C24 C23 SING N N 15 M2Z C10 C23 DOUB Y N 16 M2Z C10 C09 SING Y N 17 M2Z C23 C06 SING Y N 18 M2Z C09 N08 DOUB Y N 19 M2Z N08 C07 SING Y N 20 M2Z C06 C07 DOUB Y N 21 M2Z C06 C05 SING N N 22 M2Z C28 O27 SING N N 23 M2Z C25 C05 DOUB Y N 24 M2Z C25 C26 SING Y N 25 M2Z C05 C04 SING Y N 26 M2Z C26 O27 SING N N 27 M2Z C26 C29 DOUB Y N 28 M2Z C04 C03 DOUB Y N 29 M2Z C29 C03 SING Y N 30 M2Z C29 O30 SING N N 31 M2Z C03 O02 SING N N 32 M2Z C31 O30 SING N N 33 M2Z C01 O02 SING N N 34 M2Z C13 H131 SING N N 35 M2Z C17 H172 SING N N 36 M2Z C17 H171 SING N N 37 M2Z C20 H201 SING N N 38 M2Z C20 H202 SING N N 39 M2Z C21 H211 SING N N 40 M2Z C22 H221 SING N N 41 M2Z C24 H241 SING N N 42 M2Z C24 H242 SING N N 43 M2Z C24 H243 SING N N 44 M2Z C28 H281 SING N N 45 M2Z C28 H282 SING N N 46 M2Z C28 H283 SING N N 47 M2Z C01 H011 SING N N 48 M2Z C01 H012 SING N N 49 M2Z C01 H013 SING N N 50 M2Z C04 H041 SING N N 51 M2Z C07 H071 SING N N 52 M2Z C09 H091 SING N N 53 M2Z C12 H121 SING N N 54 M2Z C16 H162 SING N N 55 M2Z C16 H161 SING N N 56 M2Z C19 H191 SING N N 57 M2Z C19 H192 SING N N 58 M2Z C25 H251 SING N N 59 M2Z C31 H313 SING N N 60 M2Z C31 H311 SING N N 61 M2Z C31 H312 SING N N 62 M2Z N18 H181 SING N N 63 # # 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 M2Z InChI InChI 1.03 "InChI=1S/C25H29N3O3/c1-17-21(18-5-7-20(8-6-18)28-11-9-26-10-12-28)15-27-16-22(17)19-13-23(29-2)25(31-4)24(14-19)30-3/h5-8,13-16,26H,9-12H2,1-4H3" M2Z InChIKey InChI 1.03 RKBYYWVZFBATHQ-UHFFFAOYSA-N M2Z SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)N4CCNCC4" M2Z SMILES CACTVS 3.385 "COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)N4CCNCC4" M2Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)N4CCNCC4" M2Z SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)N4CCNCC4" # _pdbx_chem_comp_identifier.comp_id M2Z _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 "1-[4-[4-methyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenyl]piperazine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M2Z "Create component" 2019-10-02 PDBE M2Z "Other modification" 2019-10-08 PDBE M2Z "Initial release" 2019-10-16 RCSB ##