data_S90 # _chem_comp.id S90 _chem_comp.name "N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-fluorophenyl)-N1-cyclopropyl-N2-methylethane-1,2-diamine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H27 F N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-22 _chem_comp.pdbx_modified_date 2015-06-19 _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 342.454 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S90 _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 4UGL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 S90 F13 F13 F 0 1 N N N 4.708 17.504 20.446 1.855 -3.833 -0.304 F13 S90 1 S90 C13 C13 C 0 1 Y N N 5.592 16.808 21.186 1.499 -2.533 -0.214 C13 S90 2 S90 C14 C14 C 0 1 Y N N 6.799 16.414 20.635 2.439 -1.581 0.139 C14 S90 3 S90 C15 C15 C 0 1 Y N N 7.729 15.675 21.351 2.070 -0.245 0.230 C15 S90 4 S90 N17 N17 N 0 1 N N N 8.912 15.400 20.631 3.016 0.719 0.585 N17 S90 5 S90 C21 C21 C 0 1 N N N 9.404 16.516 19.795 2.656 2.139 0.571 C21 S90 6 S90 C23 C23 C 0 1 N N N 9.388 16.104 18.335 3.356 3.035 -0.453 C23 S90 7 S90 C22 C22 C 0 1 N N N 10.705 16.110 19.094 3.717 3.141 1.030 C22 S90 8 S90 C17 C17 C 0 1 N N N 9.754 14.198 20.653 4.369 0.310 0.972 C17 S90 9 S90 C18 C18 C 0 1 N N N 8.948 12.927 20.889 5.262 0.261 -0.270 C18 S90 10 S90 N18 N18 N 0 1 N N N 9.837 11.956 21.556 6.618 -0.149 0.118 N18 S90 11 S90 C19 C19 C 0 1 N N N 10.313 12.511 22.837 7.505 -0.207 -1.052 C19 S90 12 S90 C12 C12 C 0 1 Y N N 5.308 16.478 22.498 0.194 -2.153 -0.481 C12 S90 13 S90 C11 C11 C 0 1 Y N N 6.226 15.764 23.254 -0.174 -0.823 -0.391 C11 S90 14 S90 C16 C16 C 0 1 Y N N 7.454 15.361 22.694 0.759 0.131 -0.034 C16 S90 15 S90 C09 C09 C 0 1 N N N 5.826 15.481 24.686 -1.594 -0.414 -0.682 C09 S90 16 S90 C08 C08 C 0 1 N N N 5.772 16.781 25.489 -2.415 -0.463 0.608 C08 S90 17 S90 C06 C06 C 0 1 Y N N 4.438 17.512 25.557 -3.835 -0.054 0.317 C06 S90 18 S90 N01 N01 N 0 1 Y N N 3.516 17.165 26.480 -4.072 1.105 -0.268 N01 S90 19 S90 C02 C02 C 0 1 Y N N 2.334 17.811 26.593 -5.305 1.505 -0.543 C02 S90 20 S90 N02 N02 N 0 1 N N N 1.453 17.407 27.538 -5.509 2.734 -1.160 N02 S90 21 S90 C03 C03 C 0 1 Y N N 2.027 18.879 25.758 -6.397 0.706 -0.220 C03 S90 22 S90 C04 C04 C 0 1 Y N N 2.958 19.268 24.808 -6.179 -0.515 0.393 C04 S90 23 S90 C07 C07 C 0 1 N N N 2.675 20.416 23.882 -7.335 -1.410 0.758 C07 S90 24 S90 C05 C05 C 0 1 Y N N 4.165 18.589 24.716 -4.872 -0.899 0.660 C05 S90 25 S90 H14 H14 H 0 1 N N N 7.024 16.691 19.616 3.457 -1.876 0.343 H14 S90 26 S90 H12 H12 H 0 1 N N N 4.367 16.777 22.936 -0.538 -2.897 -0.760 H12 S90 27 S90 H16 H16 H 0 1 N N N 8.175 14.818 23.288 0.470 1.169 0.037 H16 S90 28 S90 H21 H21 H 0 1 N N N 9.234 17.564 20.081 1.616 2.363 0.808 H21 S90 29 S90 H171 H171 H 0 0 N N N 10.273 14.113 19.687 4.776 1.028 1.684 H171 S90 30 S90 H172 H172 H 0 0 N N N 10.495 14.301 21.459 4.333 -0.677 1.432 H172 S90 31 S90 H231 H231 H 0 0 N N N 8.930 15.149 18.040 4.084 2.568 -1.116 H231 S90 32 S90 H232 H232 H 0 0 N N N 9.201 16.857 17.555 2.776 3.849 -0.889 H232 S90 33 S90 H221 H221 H 0 0 N N N 11.469 16.869 18.867 3.375 4.025 1.569 H221 S90 34 S90 H222 H222 H 0 0 N N N 11.197 15.160 19.352 4.683 2.744 1.342 H222 S90 35 S90 H181 H181 H 0 0 N N N 8.082 13.145 21.531 4.855 -0.457 -0.982 H181 S90 36 S90 H182 H182 H 0 0 N N N 8.600 12.519 19.929 5.298 1.249 -0.730 H182 S90 37 S90 H18 H18 H 0 1 N N N 9.334 11.109 21.728 6.993 0.465 0.826 H18 S90 38 S90 H191 H191 H 0 0 N N N 10.975 11.783 23.329 7.114 -0.928 -1.769 H191 S90 39 S90 H192 H192 H 0 0 N N N 10.868 13.442 22.649 7.557 0.777 -1.518 H192 S90 40 S90 H193 H193 H 0 0 N N N 9.452 12.722 23.488 8.502 -0.513 -0.736 H193 S90 41 S90 H091 H091 H 0 0 N N N 4.834 15.005 24.698 -1.606 0.600 -1.082 H091 S90 42 S90 H092 H092 H 0 0 N N N 6.563 14.804 25.142 -2.026 -1.097 -1.414 H092 S90 43 S90 H081 H081 H 0 0 N N N 6.070 16.543 26.521 -2.403 -1.477 1.007 H081 S90 44 S90 H082 H082 H 0 0 N N N 6.504 17.472 25.046 -1.983 0.220 1.340 H082 S90 45 S90 H05 H05 H 0 1 N N N 4.899 18.898 23.986 -4.668 -1.848 1.134 H05 S90 46 S90 H021 H021 H 0 0 N N N 1.838 16.636 28.046 -4.750 3.294 -1.387 H021 S90 47 S90 H022 H022 H 0 0 N N N 1.270 18.162 28.167 -6.409 3.031 -1.363 H022 S90 48 S90 H03 H03 H 0 1 N N N 1.082 19.395 25.848 -7.400 1.034 -0.446 H03 S90 49 S90 H071 H071 H 0 0 N N N 3.028 21.352 24.339 -7.554 -2.079 -0.074 H071 S90 50 S90 H072 H072 H 0 0 N N N 3.198 20.254 22.928 -7.075 -1.999 1.638 H072 S90 51 S90 H073 H073 H 0 0 N N N 1.592 20.482 23.701 -8.212 -0.801 0.976 H073 S90 52 # 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 S90 F13 C13 SING N N 1 S90 C13 C14 SING Y N 2 S90 C13 C12 DOUB Y N 3 S90 C14 C15 DOUB Y N 4 S90 C15 N17 SING N N 5 S90 C15 C16 SING Y N 6 S90 N17 C21 SING N N 7 S90 N17 C17 SING N N 8 S90 C21 C23 SING N N 9 S90 C21 C22 SING N N 10 S90 C23 C22 SING N N 11 S90 C17 C18 SING N N 12 S90 C18 N18 SING N N 13 S90 N18 C19 SING N N 14 S90 C12 C11 SING Y N 15 S90 C11 C16 DOUB Y N 16 S90 C11 C09 SING N N 17 S90 C09 C08 SING N N 18 S90 C08 C06 SING N N 19 S90 C06 N01 DOUB Y N 20 S90 C06 C05 SING Y N 21 S90 N01 C02 SING Y N 22 S90 C02 N02 SING N N 23 S90 C02 C03 DOUB Y N 24 S90 C03 C04 SING Y N 25 S90 C04 C07 SING N N 26 S90 C04 C05 DOUB Y N 27 S90 C14 H14 SING N N 28 S90 C12 H12 SING N N 29 S90 C16 H16 SING N N 30 S90 C21 H21 SING N N 31 S90 C17 H171 SING N N 32 S90 C17 H172 SING N N 33 S90 C23 H231 SING N N 34 S90 C23 H232 SING N N 35 S90 C22 H221 SING N N 36 S90 C22 H222 SING N N 37 S90 C18 H181 SING N N 38 S90 C18 H182 SING N N 39 S90 N18 H18 SING N N 40 S90 C19 H191 SING N N 41 S90 C19 H192 SING N N 42 S90 C19 H193 SING N N 43 S90 C09 H091 SING N N 44 S90 C09 H092 SING N N 45 S90 C08 H081 SING N N 46 S90 C08 H082 SING N N 47 S90 C05 H05 SING N N 48 S90 N02 H021 SING N N 49 S90 N02 H022 SING N N 50 S90 C03 H03 SING N N 51 S90 C07 H071 SING N N 52 S90 C07 H072 SING N N 53 S90 C07 H073 SING N N 54 # 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 S90 InChI InChI 1.03 "InChI=1S/C20H27FN4/c1-14-9-17(24-20(22)10-14)4-3-15-11-16(21)13-19(12-15)25(8-7-23-2)18-5-6-18/h9-13,18,23H,3-8H2,1-2H3,(H2,22,24)" S90 InChIKey InChI 1.03 CZBLKBKVAIKTJH-UHFFFAOYSA-N S90 SMILES_CANONICAL CACTVS 3.385 "CNCCN(C1CC1)c2cc(F)cc(CCc3cc(C)cc(N)n3)c2" S90 SMILES CACTVS 3.385 "CNCCN(C1CC1)c2cc(F)cc(CCc3cc(C)cc(N)n3)c2" S90 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)N(CCNC)C3CC3" S90 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)N(CCNC)C3CC3" # 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 S90 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N'-[3-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]-5-fluoranyl-phenyl]-N'-cyclopropyl-N-methyl-ethane-1,2-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S90 "Create component" 2015-03-22 EBI S90 "Initial release" 2015-06-24 RCSB #