data_W80 # _chem_comp.id W80 _chem_comp.name "4-methyl-6-[2-(5-{4-[(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 W80 _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 6AUW _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 W80 N02 N1 N 0 1 N N N 15.136 -0.767 23.793 7.136 -0.752 -0.928 N02 W80 1 W80 C02 C1 C 0 1 Y N N 14.181 0.088 23.348 6.152 0.080 -0.407 C02 W80 2 W80 C03 C2 C 0 1 Y N N 14.456 0.982 22.317 6.421 1.433 -0.222 C03 W80 3 W80 C04 C3 C 0 1 Y N N 13.447 1.830 21.891 5.433 2.250 0.298 C04 W80 4 W80 C05 C4 C 0 1 Y N N 12.185 1.770 22.487 4.206 1.685 0.616 C05 W80 5 W80 C07 C5 C 0 1 N N N 13.735 2.802 20.764 5.685 3.720 0.514 C07 W80 6 W80 N01 N2 N 0 1 Y N N 12.951 0.059 23.896 4.966 -0.419 -0.096 N01 W80 7 W80 C06 C6 C 0 1 Y N N 11.938 0.870 23.527 4.008 0.335 0.407 C06 W80 8 W80 C08 C7 C 0 1 N N N 10.588 0.702 24.235 2.677 -0.284 0.751 C08 W80 9 W80 C09 C8 C 0 1 N N N 9.792 1.973 24.552 2.117 -1.004 -0.477 C09 W80 10 W80 C13 C9 C 0 1 Y N N 8.275 1.821 24.403 0.787 -1.623 -0.133 C13 W80 11 W80 C12 C10 C 0 1 Y N N 7.664 2.527 23.376 0.723 -2.911 0.368 C12 W80 12 W80 N11 N3 N 0 1 Y N N 6.354 2.487 23.125 -0.434 -3.465 0.673 N11 W80 13 W80 C16 C11 C 0 1 Y N N 5.556 1.751 23.893 -1.574 -2.825 0.517 C16 W80 14 W80 C14 C12 C 0 1 Y N N 7.449 1.038 25.224 -0.385 -0.906 -0.309 C14 W80 15 W80 C15 C13 C 0 1 Y N N 6.072 1.009 24.946 -1.595 -1.524 0.018 C15 W80 16 W80 C21 C14 C 0 1 Y N N 5.057 0.248 25.729 -2.881 -0.804 -0.158 C21 W80 17 W80 C26 C15 C 0 1 Y N N 4.673 -1.051 25.398 -2.891 0.494 -0.663 C26 W80 18 W80 C22 C16 C 0 1 Y N N 4.438 0.901 26.790 -4.082 -1.426 0.176 C22 W80 19 W80 C23 C17 C 0 1 Y N N 3.466 0.263 27.548 -5.275 -0.752 0.010 C23 W80 20 W80 C24 C18 C 0 1 Y N N 3.088 -1.037 27.235 -5.279 0.538 -0.487 C24 W80 21 W80 C25 C19 C 0 1 Y N N 3.694 -1.691 26.159 -4.090 1.159 -0.825 C25 W80 22 W80 C27 C20 C 0 1 N N N 2.027 -1.723 28.074 -6.585 1.269 -0.667 C27 W80 23 W80 N28 N4 N 0 1 N N N 1.691 -0.892 29.249 -6.908 2.003 0.564 N28 W80 24 W80 C29 C21 C 0 1 N N N 0.678 -1.565 30.082 -8.178 2.730 0.426 C29 W80 25 W80 H1 H1 H 0 1 N N N 14.758 -1.340 24.521 6.951 -1.695 -1.063 H1 W80 26 W80 H2 H2 H 0 1 N N N 15.442 -1.346 23.038 8.005 -0.389 -1.162 H2 W80 27 W80 H3 H3 H 0 1 N N N 15.434 1.014 21.860 7.388 1.839 -0.480 H3 W80 28 W80 H4 H4 H 0 1 N N N 11.396 2.422 22.142 3.414 2.296 1.024 H4 W80 29 W80 H5 H5 H 0 1 N N N 13.505 2.325 19.800 5.408 4.272 -0.384 H5 W80 30 W80 H6 H6 H 0 1 N N N 13.112 3.700 20.886 5.086 4.071 1.355 H6 W80 31 W80 H7 H7 H 0 1 N N N 14.797 3.087 20.788 6.741 3.881 0.729 H7 W80 32 W80 H8 H8 H 0 1 N N N 9.957 0.069 23.594 2.808 -0.999 1.563 H8 W80 33 W80 H9 H9 H 0 1 N N N 10.778 0.186 25.188 1.983 0.497 1.062 H9 W80 34 W80 H10 H10 H 0 1 N N N 10.009 2.265 25.590 1.986 -0.289 -1.289 H10 W80 35 W80 H11 H11 H 0 1 N N N 10.127 2.768 23.870 2.811 -1.784 -0.789 H11 W80 36 W80 H12 H12 H 0 1 N N N 8.285 3.144 22.743 1.635 -3.471 0.510 H12 W80 37 W80 H13 H13 H 0 1 N N N 4.495 1.731 23.695 -2.502 -3.312 0.778 H13 W80 38 W80 H14 H14 H 0 1 N N N 7.861 0.473 26.047 -0.364 0.102 -0.694 H14 W80 39 W80 H15 H15 H 0 1 N N N 5.129 -1.557 24.560 -1.964 0.980 -0.927 H15 W80 40 W80 H16 H16 H 0 1 N N N 4.717 1.917 27.027 -4.079 -2.434 0.564 H16 W80 41 W80 H17 H17 H 0 1 N N N 3.005 0.776 28.379 -6.206 -1.234 0.269 H17 W80 42 W80 H18 H18 H 0 1 N N N 3.402 -2.701 25.914 -4.100 2.166 -1.216 H18 W80 43 W80 H19 H19 H 0 1 N N N 1.123 -1.874 27.465 -6.498 1.971 -1.496 H19 W80 44 W80 H20 H20 H 0 1 N N N 2.407 -2.698 28.415 -7.377 0.551 -0.880 H20 W80 45 W80 H21 H21 H 0 1 N N N 2.517 -0.741 29.792 -6.931 1.383 1.360 H21 W80 46 W80 H23 H23 H 0 1 N N N 0.439 -0.934 30.951 -8.393 3.264 1.350 H23 W80 47 W80 H24 H24 H 0 1 N N N -0.233 -1.731 29.488 -8.101 3.441 -0.396 H24 W80 48 W80 H25 H25 H 0 1 N N N 1.072 -2.532 30.428 -8.981 2.022 0.220 H25 W80 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 W80 C07 C04 SING N N 1 W80 C04 C03 DOUB Y N 2 W80 C04 C05 SING Y N 3 W80 C03 C02 SING Y N 4 W80 C05 C06 DOUB Y N 5 W80 N11 C12 DOUB Y N 6 W80 N11 C16 SING Y N 7 W80 C02 N02 SING N N 8 W80 C02 N01 DOUB Y N 9 W80 C12 C13 SING Y N 10 W80 C06 N01 SING Y N 11 W80 C06 C08 SING N N 12 W80 C16 C15 DOUB Y N 13 W80 C08 C09 SING N N 14 W80 C13 C09 SING N N 15 W80 C13 C14 DOUB Y N 16 W80 C15 C14 SING Y N 17 W80 C15 C21 SING N N 18 W80 C26 C21 DOUB Y N 19 W80 C26 C25 SING Y N 20 W80 C21 C22 SING Y N 21 W80 C25 C24 DOUB Y N 22 W80 C22 C23 DOUB Y N 23 W80 C24 C23 SING Y N 24 W80 C24 C27 SING N N 25 W80 C27 N28 SING N N 26 W80 N28 C29 SING N N 27 W80 N02 H1 SING N N 28 W80 N02 H2 SING N N 29 W80 C03 H3 SING N N 30 W80 C05 H4 SING N N 31 W80 C07 H5 SING N N 32 W80 C07 H6 SING N N 33 W80 C07 H7 SING N N 34 W80 C08 H8 SING N N 35 W80 C08 H9 SING N N 36 W80 C09 H10 SING N N 37 W80 C09 H11 SING N N 38 W80 C12 H12 SING N N 39 W80 C16 H13 SING N N 40 W80 C14 H14 SING N N 41 W80 C26 H15 SING N N 42 W80 C22 H16 SING N N 43 W80 C23 H17 SING N N 44 W80 C25 H18 SING N N 45 W80 C27 H19 SING N N 46 W80 C27 H20 SING N N 47 W80 N28 H21 SING N N 48 W80 C29 H23 SING N N 49 W80 C29 H24 SING N N 50 W80 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 W80 SMILES ACDLabs 12.01 "Nc1nc(cc(c1)C)CCc2cc(cnc2)c3ccc(CNC)cc3" W80 InChI InChI 1.03 "InChI=1S/C21H24N4/c1-15-9-20(25-21(22)10-15)8-5-17-11-19(14-24-13-17)18-6-3-16(4-7-18)12-23-2/h3-4,6-7,9-11,13-14,23H,5,8,12H2,1-2H3,(H2,22,25)" W80 InChIKey InChI 1.03 DWEUCJPXVJGNQN-UHFFFAOYSA-N W80 SMILES_CANONICAL CACTVS 3.385 "CNCc1ccc(cc1)c2cncc(CCc3cc(C)cc(N)n3)c2" W80 SMILES CACTVS 3.385 "CNCc1ccc(cc1)c2cncc(CCc3cc(C)cc(N)n3)c2" W80 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cnc2)c3ccc(cc3)CNC" W80 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cnc2)c3ccc(cc3)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 W80 "SYSTEMATIC NAME" ACDLabs 12.01 "4-methyl-6-[2-(5-{4-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine" W80 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-methyl-6-[2-[5-[4-(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 W80 "Create component" 2017-09-05 RCSB W80 "Initial release" 2018-07-11 RCSB #