data_KMV # _chem_comp.id KMV _chem_comp.name "6-(2-{2,3-difluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 F2 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-03 _chem_comp.pdbx_modified_date 2019-03-08 _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 315.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KMV _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 6NGE _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 KMV C02 C1 C 0 1 Y N N 116.564 241.192 358.643 -5.086 -0.281 -0.853 C02 KMV 1 KMV C03 C2 C 0 1 Y N N 115.839 241.822 359.658 -5.577 -1.445 -0.271 C03 KMV 2 KMV C04 C3 C 0 1 Y N N 116.310 243.032 360.172 -4.800 -2.111 0.660 C04 KMV 3 KMV C05 C4 C 0 1 Y N N 117.464 243.589 359.663 -3.554 -1.588 0.979 C05 KMV 4 KMV C06 C5 C 0 1 Y N N 118.128 242.941 358.643 -3.130 -0.428 0.363 C06 KMV 5 KMV C07 C6 C 0 1 N N N 115.599 243.778 361.276 -5.296 -3.375 1.314 C07 KMV 6 KMV C08 C7 C 0 1 N N N 119.412 243.507 358.113 -1.778 0.144 0.705 C08 KMV 7 KMV C09 C8 C 0 1 N N N 120.399 242.727 358.992 -0.960 0.320 -0.575 C09 KMV 8 KMV C11 C9 C 0 1 Y N N 121.855 243.015 358.710 0.392 0.893 -0.233 C11 KMV 9 KMV C12 C10 C 0 1 Y N N 122.796 242.276 359.408 0.528 2.251 0.001 C12 KMV 10 KMV C13 C11 C 0 1 Y N N 124.137 242.490 359.196 1.770 2.784 0.316 C13 KMV 11 KMV C14 C12 C 0 1 Y N N 124.578 243.442 358.290 2.875 1.962 0.399 C14 KMV 12 KMV C15 C13 C 0 1 Y N N 123.653 244.194 357.567 2.742 0.592 0.165 C15 KMV 13 KMV C16 C14 C 0 1 Y N N 122.277 243.987 357.787 1.490 0.062 -0.147 C16 KMV 14 KMV C17 C15 C 0 1 N N N 124.101 245.081 356.731 3.884 -0.267 0.254 C17 KMV 15 KMV C18 C16 C 0 1 N N N 124.524 245.924 356.017 4.820 -0.971 0.327 C18 KMV 16 KMV C19 C17 C 0 1 N N N 125.127 246.993 355.204 5.994 -1.854 0.419 C19 KMV 17 KMV C21 C18 C 0 1 N N N 125.642 246.728 352.869 7.372 -3.415 -0.817 C21 KMV 18 KMV F12 F1 F 0 1 N N N 122.444 241.333 360.305 -0.552 3.059 -0.080 F12 KMV 19 KMV F13 F2 F 0 1 N N N 124.994 241.738 359.900 1.897 4.110 0.543 F13 KMV 20 KMV N01 N1 N 0 1 Y N N 117.680 241.767 358.172 -3.892 0.186 -0.522 N01 KMV 21 KMV N02 N2 N 0 1 N N N 116.174 240.012 358.099 -5.853 0.396 -1.794 N02 KMV 22 KMV N20 N3 N 0 1 N N N 124.560 246.991 353.840 6.206 -2.524 -0.871 N20 KMV 23 KMV H1 H1 H 0 1 N N N 114.930 241.381 360.038 -6.551 -1.824 -0.542 H1 KMV 24 KMV H2 H2 H 0 1 N N N 117.843 244.520 360.058 -2.924 -2.084 1.702 H2 KMV 25 KMV H3 H3 H 0 1 N N N 115.984 243.445 362.251 -4.990 -4.236 0.719 H3 KMV 26 KMV H4 H4 H 0 1 N N N 115.776 244.858 361.162 -4.873 -3.457 2.315 H4 KMV 27 KMV H5 H5 H 0 1 N N N 114.519 243.575 361.219 -6.383 -3.348 1.380 H5 KMV 28 KMV H6 H6 H 0 1 N N N 119.549 243.288 357.044 -1.906 1.112 1.191 H6 KMV 29 KMV H7 H7 H 0 1 N N N 119.483 244.592 358.277 -1.256 -0.535 1.380 H7 KMV 30 KMV H8 H8 H 0 1 N N N 120.196 242.980 360.043 -0.832 -0.647 -1.061 H8 KMV 31 KMV H9 H9 H 0 1 N N N 120.225 241.653 358.833 -1.482 0.999 -1.250 H9 KMV 32 KMV H10 H10 H 0 1 N N N 125.636 243.601 358.144 3.842 2.377 0.644 H10 KMV 33 KMV H11 H11 H 0 1 N N N 121.548 244.574 357.248 1.381 -0.998 -0.329 H11 KMV 34 KMV H12 H12 H 0 1 N N N 126.214 246.832 355.144 6.875 -1.263 0.670 H12 KMV 35 KMV H13 H13 H 0 1 N N N 124.925 247.965 355.678 5.826 -2.602 1.194 H13 KMV 36 KMV H14 H14 H 0 1 N N N 125.228 246.725 351.850 8.262 -2.835 -0.574 H14 KMV 37 KMV H15 H15 H 0 1 N N N 126.407 247.514 352.951 7.214 -4.174 -0.051 H15 KMV 38 KMV H16 H16 H 0 1 N N N 126.097 245.749 353.083 7.505 -3.898 -1.785 H16 KMV 39 KMV H17 H17 H 0 1 N N N 116.823 239.742 357.388 -6.727 0.055 -2.043 H17 KMV 40 KMV H18 H18 H 0 1 N N N 116.148 239.310 358.810 -5.515 1.208 -2.202 H18 KMV 41 KMV H19 H19 H 0 1 N N N 124.146 247.881 353.648 6.300 -1.851 -1.617 H19 KMV 42 # # 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 KMV C21 N20 SING N N 1 KMV N20 C19 SING N N 2 KMV C19 C18 SING N N 3 KMV C18 C17 TRIP N N 4 KMV C17 C15 SING N N 5 KMV C15 C16 DOUB Y N 6 KMV C15 C14 SING Y N 7 KMV C16 C11 SING Y N 8 KMV N02 C02 SING N N 9 KMV C08 C06 SING N N 10 KMV C08 C09 SING N N 11 KMV N01 C02 DOUB Y N 12 KMV N01 C06 SING Y N 13 KMV C14 C13 DOUB Y N 14 KMV C02 C03 SING Y N 15 KMV C06 C05 DOUB Y N 16 KMV C11 C09 SING N N 17 KMV C11 C12 DOUB Y N 18 KMV C13 C12 SING Y N 19 KMV C13 F13 SING N N 20 KMV C12 F12 SING N N 21 KMV C03 C04 DOUB Y N 22 KMV C05 C04 SING Y N 23 KMV C04 C07 SING N N 24 KMV C03 H1 SING N N 25 KMV C05 H2 SING N N 26 KMV C07 H3 SING N N 27 KMV C07 H4 SING N N 28 KMV C07 H5 SING N N 29 KMV C08 H6 SING N N 30 KMV C08 H7 SING N N 31 KMV C09 H8 SING N N 32 KMV C09 H9 SING N N 33 KMV C14 H10 SING N N 34 KMV C16 H11 SING N N 35 KMV C19 H12 SING N N 36 KMV C19 H13 SING N N 37 KMV C21 H14 SING N N 38 KMV C21 H15 SING N N 39 KMV C21 H16 SING N N 40 KMV N02 H17 SING N N 41 KMV N02 H18 SING N N 42 KMV N20 H19 SING N N 43 # # 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 KMV SMILES ACDLabs 12.01 "c2(cc(C)cc(CCc1c(F)c(F)cc(c1)C#CCNC)n2)N" KMV InChI InChI 1.03 "InChI=1S/C18H19F2N3/c1-12-8-15(23-17(21)9-12)6-5-14-10-13(4-3-7-22-2)11-16(19)18(14)20/h8-11,22H,5-7H2,1-2H3,(H2,21,23)" KMV InChIKey InChI 1.03 VPIZCATWBQGZCY-UHFFFAOYSA-N KMV SMILES_CANONICAL CACTVS 3.385 "CNCC#Cc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1" KMV SMILES CACTVS 3.385 "CNCC#Cc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1" KMV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)C#CCNC" KMV SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)C#CCNC" # # 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 KMV "SYSTEMATIC NAME" ACDLabs 12.01 "6-(2-{2,3-difluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine" KMV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[2-[2,3-bis(fluoranyl)-5-[3-(methylamino)prop-1-ynyl]phenyl]ethyl]-4-methyl-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 KMV "Create component" 2019-01-03 RCSB KMV "Initial release" 2019-03-13 RCSB ##