data_W79 # _chem_comp.id W79 _chem_comp.name "4-methyl-6-[2-(5-{3-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-05 _chem_comp.pdbx_modified_date 2018-07-06 _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 332.442 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W79 _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 6AUV _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 W79 N02 N1 N 0 1 N N N 15.354 -0.697 23.847 7.034 -1.467 -0.715 N02 W79 1 W79 C02 C1 C 0 1 Y N N 14.415 0.108 23.286 6.174 -0.496 -0.217 C02 W79 2 W79 C03 C2 C 0 1 Y N N 14.764 1.057 22.328 6.652 0.787 0.031 C03 W79 3 W79 C04 C3 C 0 1 Y N N 13.779 1.854 21.762 5.783 1.745 0.521 C04 W79 4 W79 C07 C4 C 0 1 N N N 14.130 2.892 20.716 6.261 3.146 0.803 C07 W79 5 W79 C05 C5 C 0 1 Y N N 12.460 1.681 22.162 4.460 1.387 0.747 C05 W79 6 W79 N01 N2 N 0 1 Y N N 13.120 -0.040 23.645 4.905 -0.798 0.011 N01 W79 7 W79 C06 C6 C 0 1 Y N N 12.140 0.727 23.124 4.054 0.096 0.478 C06 W79 8 W79 C08 C7 C 0 1 N N N 10.698 0.504 23.548 2.620 -0.299 0.721 C08 W79 9 W79 C09 C8 C 0 1 N N N 10.213 -0.519 22.515 2.027 -0.883 -0.562 C09 W79 10 W79 C13 C9 C 0 1 Y N N 8.822 -1.116 22.640 0.593 -1.277 -0.319 C13 W79 11 W79 C14 C10 C 0 1 Y N N 7.908 -0.759 23.630 -0.429 -0.370 -0.538 C14 W79 12 W79 C12 C11 C 0 1 Y N N 8.460 -2.076 21.692 0.283 -2.552 0.120 C12 W79 13 W79 N11 N3 N 0 1 Y N N 7.261 -2.661 21.718 -0.967 -2.911 0.336 N11 W79 14 W79 C16 C12 C 0 1 Y N N 6.363 -2.339 22.653 -1.972 -2.080 0.147 C16 W79 15 W79 C15 C13 C 0 1 Y N N 6.662 -1.391 23.629 -1.743 -0.781 -0.299 C15 W79 16 W79 C21 C14 C 0 1 Y N N 5.627 -1.061 24.648 -2.876 0.154 -0.512 C21 W79 17 W79 C26 C15 C 0 1 Y N N 5.551 0.230 25.161 -4.182 -0.262 -0.260 C26 W79 18 W79 C22 C16 C 0 1 Y N N 4.726 -2.034 25.074 -2.637 1.452 -0.958 C22 W79 19 W79 C23 C17 C 0 1 Y N N 3.750 -1.721 26.021 -3.694 2.317 -1.154 C23 W79 20 W79 C24 C18 C 0 1 Y N N 3.680 -0.431 26.533 -4.989 1.898 -0.907 C24 W79 21 W79 C25 C19 C 0 1 Y N N 4.575 0.543 26.097 -5.232 0.612 -0.459 C25 W79 22 W79 C27 C20 C 0 1 N N N 4.505 1.941 26.662 -6.645 0.164 -0.187 C27 W79 23 W79 N28 N4 N 0 1 N N N 4.896 1.865 28.082 -6.990 0.454 1.211 N28 W79 24 W79 C29 C21 C 0 1 N N N 4.601 3.137 28.748 -8.363 0.030 1.513 C29 W79 25 W79 H1 H1 H 0 1 N N N 14.915 -1.325 24.489 6.705 -2.362 -0.894 H1 W79 26 W79 H2 H2 H 0 1 N N N 15.815 -1.221 23.131 7.964 -1.249 -0.888 H2 W79 27 W79 H3 H3 H 0 1 N N N 15.795 1.172 22.028 7.687 1.031 -0.155 H3 W79 28 W79 H4 H4 H 0 1 N N N 14.352 3.850 21.209 6.614 3.209 1.832 H4 W79 29 W79 H5 H5 H 0 1 N N N 15.012 2.558 20.150 7.075 3.396 0.123 H5 W79 30 W79 H6 H6 H 0 1 N N N 13.281 3.022 20.029 5.438 3.847 0.658 H6 W79 31 W79 H7 H7 H 0 1 N N N 11.681 2.288 21.726 3.757 2.112 1.130 H7 W79 32 W79 H8 H8 H 0 1 N N N 10.116 1.436 23.490 2.578 -1.046 1.514 H8 W79 33 W79 H9 H9 H 0 1 N N N 10.640 0.098 24.569 2.047 0.580 1.019 H9 W79 34 W79 H10 H10 H 0 1 N N N 10.923 -1.358 22.540 2.069 -0.136 -1.355 H10 W79 35 W79 H11 H11 H 0 1 N N N 10.261 -0.027 21.532 2.600 -1.761 -0.860 H11 W79 36 W79 H12 H12 H 0 1 N N N 8.155 -0.017 24.375 -0.216 0.631 -0.885 H12 W79 37 W79 H13 H13 H 0 1 N N N 9.165 -2.351 20.922 1.078 -3.264 0.288 H13 W79 38 W79 H14 H14 H 0 1 N N N 5.395 -2.818 22.652 -2.983 -2.411 0.335 H14 W79 39 W79 H15 H15 H 0 1 N N N 6.249 0.986 24.832 -4.372 -1.265 0.090 H15 W79 40 W79 H16 H16 H 0 1 N N N 4.783 -3.034 24.670 -1.626 1.780 -1.151 H16 W79 41 W79 H17 H17 H 0 1 N N N 3.054 -2.476 26.354 -3.510 3.324 -1.500 H17 W79 42 W79 H18 H18 H 0 1 N N N 2.930 -0.183 27.270 -5.813 2.579 -1.061 H18 W79 43 W79 H19 H19 H 0 1 N N N 5.196 2.601 26.117 -7.328 0.697 -0.848 H19 W79 44 W79 H20 H20 H 0 1 N N N 3.480 2.330 26.575 -6.727 -0.908 -0.367 H20 W79 45 W79 H21 H21 H 0 1 N N N 4.385 1.130 28.528 -6.331 0.023 1.843 H21 W79 46 W79 H23 H23 H 0 1 N N N 4.895 3.074 29.806 -9.059 0.562 0.864 H23 W79 47 W79 H24 H24 H 0 1 N N N 5.164 3.946 28.259 -8.458 -1.043 1.345 H24 W79 48 W79 H25 H25 H 0 1 N N N 3.523 3.346 28.678 -8.593 0.256 2.555 H25 W79 49 # 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 W79 C07 C04 SING N N 1 W79 C12 N11 DOUB Y N 2 W79 C12 C13 SING Y N 3 W79 N11 C16 SING Y N 4 W79 C04 C05 DOUB Y N 5 W79 C04 C03 SING Y N 6 W79 C05 C06 SING Y N 7 W79 C03 C02 DOUB Y N 8 W79 C09 C13 SING N N 9 W79 C09 C08 SING N N 10 W79 C13 C14 DOUB Y N 11 W79 C16 C15 DOUB Y N 12 W79 C06 C08 SING N N 13 W79 C06 N01 DOUB Y N 14 W79 C02 N01 SING Y N 15 W79 C02 N02 SING N N 16 W79 C15 C14 SING Y N 17 W79 C15 C21 SING N N 18 W79 C21 C22 DOUB Y N 19 W79 C21 C26 SING Y N 20 W79 C22 C23 SING Y N 21 W79 C26 C25 DOUB Y N 22 W79 C23 C24 DOUB Y N 23 W79 C25 C24 SING Y N 24 W79 C25 C27 SING N N 25 W79 C27 N28 SING N N 26 W79 N28 C29 SING N N 27 W79 N02 H1 SING N N 28 W79 N02 H2 SING N N 29 W79 C03 H3 SING N N 30 W79 C07 H4 SING N N 31 W79 C07 H5 SING N N 32 W79 C07 H6 SING N N 33 W79 C05 H7 SING N N 34 W79 C08 H8 SING N N 35 W79 C08 H9 SING N N 36 W79 C09 H10 SING N N 37 W79 C09 H11 SING N N 38 W79 C14 H12 SING N N 39 W79 C12 H13 SING N N 40 W79 C16 H14 SING N N 41 W79 C26 H15 SING N N 42 W79 C22 H16 SING N N 43 W79 C23 H17 SING N N 44 W79 C24 H18 SING N N 45 W79 C27 H19 SING N N 46 W79 C27 H20 SING N N 47 W79 N28 H21 SING N N 48 W79 C29 H23 SING N N 49 W79 C29 H24 SING N N 50 W79 C29 H25 SING N N 51 # 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 W79 SMILES ACDLabs 12.01 "Nc1nc(cc(c1)C)CCc2cc(cnc2)c3cccc(c3)CNC" W79 InChI InChI 1.03 "InChI=1S/C21H24N4/c1-15-8-20(25-21(22)9-15)7-6-17-11-19(14-24-13-17)18-5-3-4-16(10-18)12-23-2/h3-5,8-11,13-14,23H,6-7,12H2,1-2H3,(H2,22,25)" W79 InChIKey InChI 1.03 MGNVQSKYSZRQCR-UHFFFAOYSA-N W79 SMILES_CANONICAL CACTVS 3.385 "CNCc1cccc(c1)c2cncc(CCc3cc(C)cc(N)n3)c2" W79 SMILES CACTVS 3.385 "CNCc1cccc(c1)c2cncc(CCc3cc(C)cc(N)n3)c2" W79 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cnc2)c3cccc(c3)CNC" W79 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cnc2)c3cccc(c3)CNC" # 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 W79 "SYSTEMATIC NAME" ACDLabs 12.01 "4-methyl-6-[2-(5-{3-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine" W79 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-methyl-6-[2-[5-[3-(methylaminomethyl)phenyl]pyridin-3-yl]ethyl]pyridin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site W79 "Create component" 2017-09-05 RCSB W79 "Initial release" 2018-07-11 RCSB #