data_MV4 # _chem_comp.id MV4 _chem_comp.name "7-[(3R)-3-aminopyrrolidin-1-yl]-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-17 _chem_comp.pdbx_modified_date 2020-02-07 _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 356.424 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MV4 _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 6OJH _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 MV4 C4 C1 C 0 1 Y N N 18.361 24.475 3.804 -2.698 0.020 0.022 C4 MV4 1 MV4 C5 C2 C 0 1 Y N N 19.426 25.361 3.610 -2.441 1.416 0.043 C5 MV4 2 MV4 C6 C3 C 0 1 Y N N 19.648 26.347 4.563 -3.514 2.295 0.273 C6 MV4 3 MV4 N1 N1 N 0 1 Y N N 18.792 26.431 5.681 -4.715 1.786 0.460 N1 MV4 4 MV4 N3 N2 N 0 1 Y N N 17.577 24.576 4.896 -3.954 -0.400 0.223 N3 MV4 5 MV4 CAZ C4 C 0 1 N N N 18.929 21.910 -0.422 0.314 -2.093 -1.866 CAZ MV4 6 MV4 CAY C5 C 0 1 N N N 17.835 21.025 -0.902 0.842 -3.524 -1.596 CAY MV4 7 MV4 CAX C6 C 0 1 N N R 17.119 20.545 0.355 0.411 -3.744 -0.122 CAX MV4 8 MV4 NBA N3 N 0 1 N N N 17.461 19.153 0.695 1.292 -4.718 0.536 NBA MV4 9 MV4 CAW C7 C 0 1 N N N 17.479 21.470 1.355 0.583 -2.343 0.503 CAW MV4 10 MV4 NAV N4 N 0 1 N N N 18.485 22.295 0.973 0.532 -1.364 -0.598 NAV MV4 11 MV4 CAC C8 C 0 1 Y N N 18.880 23.321 1.784 -0.465 -0.431 -0.386 CAC MV4 12 MV4 NAD N5 N 0 1 Y N N 18.126 23.512 2.900 -1.702 -0.842 -0.188 NAD MV4 13 MV4 C2 C9 C 0 1 Y N N 17.777 25.541 5.827 -4.922 0.471 0.434 C2 MV4 14 MV4 NAK N6 N 0 1 N N N 16.970 25.595 6.894 -6.205 -0.002 0.637 NAK MV4 15 MV4 CAA C10 C 0 1 Y N N 20.240 25.221 2.480 -1.133 1.882 -0.163 CAA MV4 16 MV4 CAB C11 C 0 1 Y N N 19.973 24.213 1.549 -0.136 0.943 -0.382 CAB MV4 17 MV4 CAL C12 C 0 1 Y N N 20.829 24.089 0.438 1.262 1.377 -0.606 CAL MV4 18 MV4 CAM C13 C 0 1 Y N N 21.770 23.040 0.444 2.268 1.067 0.341 CAM MV4 19 MV4 CAR C14 C 0 1 Y N N 21.850 22.153 1.529 1.972 0.347 1.507 CAR MV4 20 MV4 CAS C15 C 0 1 Y N N 22.779 21.114 1.523 2.966 0.067 2.397 CAS MV4 21 MV4 CAT C16 C 0 1 Y N N 23.632 20.943 0.434 4.273 0.485 2.165 CAT MV4 22 MV4 CAU C17 C 0 1 Y N N 23.557 21.817 -0.656 4.596 1.186 1.043 CAU MV4 23 MV4 CAN C18 C 0 1 Y N N 22.624 22.859 -0.658 3.597 1.493 0.104 CAN MV4 24 MV4 CAO C19 C 0 1 Y N N 22.564 23.738 -1.744 3.895 2.215 -1.066 CAO MV4 25 MV4 CAP C20 C 0 1 Y N N 21.637 24.784 -1.748 2.909 2.499 -1.962 CAP MV4 26 MV4 CAQ C21 C 0 1 Y N N 20.777 24.955 -0.659 1.600 2.084 -1.747 CAQ MV4 27 MV4 H1 H1 H 0 1 N N N 20.467 27.042 4.449 -3.357 3.363 0.296 H1 MV4 28 MV4 H2 H2 H 0 1 N N N 19.888 21.371 -0.395 0.878 -1.626 -2.674 H2 MV4 29 MV4 H3 H3 H 0 1 N N N 19.026 22.799 -1.063 -0.748 -2.119 -2.111 H3 MV4 30 MV4 H4 H4 H 0 1 N N N 17.143 21.585 -1.549 0.363 -4.248 -2.255 H4 MV4 31 MV4 H5 H5 H 0 1 N N N 18.248 20.171 -1.459 1.926 -3.565 -1.696 H5 MV4 32 MV4 H6 H6 H 0 1 N N N 16.036 20.605 0.172 -0.628 -4.068 -0.068 H6 MV4 33 MV4 H7 H7 H 0 1 N N N 16.970 18.881 1.523 1.243 -5.616 0.079 H7 MV4 34 MV4 H8 H8 H 0 1 N N N 17.199 18.552 -0.060 2.242 -4.381 0.571 H8 MV4 35 MV4 H10 H10 H 0 1 N N N 16.598 22.081 1.601 -0.226 -2.151 1.208 H10 MV4 36 MV4 H11 H11 H 0 1 N N N 17.801 20.914 2.248 1.543 -2.281 1.014 H11 MV4 37 MV4 H12 H12 H 0 1 N N N 16.293 24.861 6.838 -6.932 0.621 0.795 H12 MV4 38 MV4 H13 H13 H 0 1 N N N 17.512 25.485 7.727 -6.378 -0.956 0.623 H13 MV4 39 MV4 H14 H14 H 0 1 N N N 21.073 25.891 2.328 -0.910 2.939 -0.153 H14 MV4 40 MV4 H15 H15 H 0 1 N N N 21.188 22.276 2.373 0.962 0.017 1.699 H15 MV4 41 MV4 H16 H16 H 0 1 N N N 22.838 20.440 2.364 2.735 -0.488 3.294 H16 MV4 42 MV4 H17 H17 H 0 1 N N N 24.350 20.136 0.432 5.043 0.251 2.886 H17 MV4 43 MV4 H18 H18 H 0 1 N N N 24.221 21.687 -1.498 5.615 1.505 0.877 H18 MV4 44 MV4 H19 H19 H 0 1 N N N 23.235 23.608 -2.581 4.906 2.544 -1.254 H19 MV4 45 MV4 H20 H20 H 0 1 N N N 21.585 25.458 -2.590 3.150 3.054 -2.856 H20 MV4 46 MV4 H21 H21 H 0 1 N N N 20.064 25.766 -0.665 0.837 2.323 -2.473 H21 MV4 47 # # 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 MV4 CAP CAO DOUB Y N 1 MV4 CAP CAQ SING Y N 2 MV4 CAO CAN SING Y N 3 MV4 CAY CAZ SING N N 4 MV4 CAY CAX SING N N 5 MV4 CAQ CAL DOUB Y N 6 MV4 CAN CAU DOUB Y N 7 MV4 CAN CAM SING Y N 8 MV4 CAU CAT SING Y N 9 MV4 CAZ NAV SING N N 10 MV4 CAX NBA SING N N 11 MV4 CAX CAW SING N N 12 MV4 CAT CAS DOUB Y N 13 MV4 CAL CAM SING Y N 14 MV4 CAL CAB SING N N 15 MV4 CAM CAR DOUB Y N 16 MV4 NAV CAW SING N N 17 MV4 NAV CAC SING N N 18 MV4 CAS CAR SING Y N 19 MV4 CAB CAC DOUB Y N 20 MV4 CAB CAA SING Y N 21 MV4 CAC NAD SING Y N 22 MV4 CAA C5 DOUB Y N 23 MV4 NAD C4 DOUB Y N 24 MV4 C5 C4 SING Y N 25 MV4 C5 C6 SING Y N 26 MV4 C4 N3 SING Y N 27 MV4 C6 N1 DOUB Y N 28 MV4 N3 C2 DOUB Y N 29 MV4 N1 C2 SING Y N 30 MV4 C2 NAK SING N N 31 MV4 C6 H1 SING N N 32 MV4 CAZ H2 SING N N 33 MV4 CAZ H3 SING N N 34 MV4 CAY H4 SING N N 35 MV4 CAY H5 SING N N 36 MV4 CAX H6 SING N N 37 MV4 NBA H7 SING N N 38 MV4 NBA H8 SING N N 39 MV4 CAW H10 SING N N 40 MV4 CAW H11 SING N N 41 MV4 NAK H12 SING N N 42 MV4 NAK H13 SING N N 43 MV4 CAA H14 SING N N 44 MV4 CAR H15 SING N N 45 MV4 CAS H16 SING N N 46 MV4 CAT H17 SING N N 47 MV4 CAU H18 SING N N 48 MV4 CAO H19 SING N N 49 MV4 CAP H20 SING N N 50 MV4 CAQ H21 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 MV4 SMILES ACDLabs 12.01 "c13nc(ncc1cc(c(N2CCC(N)C2)n3)c5c4ccccc4ccc5)N" MV4 InChI InChI 1.03 "InChI=1S/C21H20N6/c22-15-8-9-27(12-15)20-18(10-14-11-24-21(23)26-19(14)25-20)17-7-3-5-13-4-1-2-6-16(13)17/h1-7,10-11,15H,8-9,12,22H2,(H2,23,24,25,26)/t15-/m1/s1" MV4 InChIKey InChI 1.03 LGFLKSRFTIOLSI-OAHLLOKOSA-N MV4 SMILES_CANONICAL CACTVS 3.385 "N[C@@H]1CCN(C1)c2nc3nc(N)ncc3cc2c4cccc5ccccc45" MV4 SMILES CACTVS 3.385 "N[CH]1CCN(C1)c2nc3nc(N)ncc3cc2c4cccc5ccccc45" MV4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cccc2c3cc4cnc(nc4nc3N5CC[C@H](C5)N)N" MV4 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cccc2c3cc4cnc(nc4nc3N5CCC(C5)N)N" # # 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 MV4 "SYSTEMATIC NAME" ACDLabs 12.01 "7-[(3R)-3-aminopyrrolidin-1-yl]-6-(naphthalen-1-yl)pyrido[2,3-d]pyrimidin-2-amine" MV4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-[(3~{R})-3-azanylpyrrolidin-1-yl]-6-naphthalen-1-yl-pyrido[2,3-d]pyrimidin-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 MV4 "Create component" 2019-04-17 RCSB MV4 "Initial release" 2020-02-12 RCSB ##