data_C6O # _chem_comp.id C6O _chem_comp.name "6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H39 Cl F N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-11 _chem_comp.pdbx_modified_date 2020-04-10 _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 632.171 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C6O _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 6JRJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 C6O C14 C1 C 0 1 Y N N -52.589 1.401 -23.987 1.062 -0.078 -0.151 C14 C6O 1 C6O C11 C2 C 0 1 N N N -50.984 -5.296 -21.851 3.368 -7.386 1.651 C11 C6O 2 C6O C10 C3 C 0 1 N N N -51.202 -3.803 -22.051 3.880 -6.368 0.630 C10 C6O 3 C6O C13 C4 C 0 1 N N N -50.183 -1.432 -23.968 3.392 -2.563 0.685 C13 C6O 4 C6O C02 C5 C 0 1 N N N -51.451 0.501 -26.090 3.372 0.340 0.113 C02 C6O 5 C6O C04 C6 C 0 1 N N S -50.084 0.139 -24.080 2.662 -1.906 -0.490 C04 C6O 6 C6O C05 C7 C 0 1 N N N -49.684 0.817 -22.860 3.552 -1.961 -1.734 C05 C6O 7 C6O C06 C8 C 0 1 N N N -48.386 0.284 -22.281 3.837 -3.420 -2.096 C06 C6O 8 C6O C07 C9 C 0 1 N N N -48.165 -1.204 -22.598 4.581 -4.094 -0.938 C07 C6O 9 C6O C09 C10 C 0 1 N N N -49.910 -3.061 -21.830 3.457 -4.983 1.046 C09 C6O 10 C6O C16 C11 C 0 1 Y N N -53.661 2.249 -22.082 -1.190 -0.486 -0.408 C16 C6O 11 C6O C18 C12 C 0 1 Y N N -52.747 1.993 -19.556 -3.540 -0.992 -0.575 C18 C6O 12 C6O C19 C13 C 0 1 Y N N -52.983 2.379 -18.235 -4.495 -1.500 -1.447 C19 C6O 13 C6O C20 C14 C 0 1 Y N N -52.165 1.982 -17.203 -5.816 -1.121 -1.320 C20 C6O 14 C6O C21 C15 C 0 1 N N N -52.582 2.496 -15.834 -6.852 -1.671 -2.265 C21 C6O 15 C6O C22 C16 C 0 1 Y N N -51.048 1.151 -17.468 -6.190 -0.232 -0.320 C22 C6O 16 C6O C24 C17 C 0 1 N N N -48.681 0.397 -16.828 -8.059 -0.216 1.129 C24 C6O 17 C6O C25 C18 C 0 1 N N N -47.678 1.056 -15.876 -9.543 0.149 1.201 C25 C6O 18 C6O C27 C19 C 0 1 N N N -47.394 2.680 -14.426 -11.110 1.993 1.090 C27 C6O 19 C6O C28 C20 C 0 1 N N N -49.220 1.448 -14.254 -9.175 1.957 -0.366 C28 C6O 20 C6O C29 C21 C 0 1 N N N -50.199 0.531 -15.001 -7.690 1.593 -0.437 C29 C6O 21 C6O C30 C22 C 0 1 Y N N -50.812 0.775 -18.804 -5.235 0.275 0.551 C30 C6O 22 C6O C31 C23 C 0 1 Y N N -51.645 1.181 -19.837 -3.914 -0.104 0.424 C31 C6O 23 C6O C33 C24 C 0 1 Y N N -54.820 2.490 -24.163 -0.587 1.665 0.170 C33 C6O 24 C6O C34 C25 C 0 1 Y N N -53.714 1.842 -24.763 0.758 1.265 0.163 C34 C6O 25 C6O C35 C26 C 0 1 N N N -53.790 1.635 -26.283 1.795 2.178 0.463 C35 C6O 26 C6O C36 C27 C 0 1 N N N -54.998 2.097 -27.092 1.478 3.612 0.799 C36 C6O 27 C6O C37 C28 C 0 1 N N N -52.644 0.953 -26.903 3.092 1.738 0.443 C37 C6O 28 C6O C38 C29 C 0 1 Y N N -52.531 0.666 -28.410 4.201 2.670 0.753 C38 C6O 29 C6O C39 C30 C 0 1 Y N N -52.094 1.711 -29.218 5.010 3.162 -0.272 C39 C6O 30 C6O C41 C31 C 0 1 Y N N -51.950 1.516 -30.575 6.044 4.032 0.024 C41 C6O 31 C6O C43 C32 C 0 1 Y N N -52.235 0.240 -31.125 6.276 4.413 1.336 C43 C6O 32 C6O C44 C33 C 0 1 Y N N -52.658 -0.818 -30.301 5.476 3.927 2.355 C44 C6O 33 C6O C45 C34 C 0 1 Y N N -52.802 -0.618 -28.931 4.438 3.064 2.070 C45 C6O 34 C6O F1 F1 F 0 1 N N N -51.548 2.557 -31.332 6.829 4.509 -0.966 F1 C6O 35 C6O N03 N1 N 0 1 N N N -51.380 0.694 -24.671 2.364 -0.510 -0.163 N03 C6O 36 C6O N08 N2 N 0 1 N N N -49.439 -1.954 -22.754 3.797 -3.919 0.292 N08 C6O 37 C6O N15 N3 N 0 1 Y N N -52.598 1.623 -22.625 0.064 -0.910 -0.427 N15 C6O 38 C6O N17 N4 N 0 1 N N N -53.704 2.504 -20.570 -2.200 -1.381 -0.701 N17 C6O 39 C6O N23 N5 N 0 1 N N N -50.065 0.647 -16.453 -7.530 0.153 -0.192 N23 C6O 40 C6O N26 N6 N 0 1 N N N -48.287 2.004 -15.095 -9.704 1.589 0.955 N26 C6O 41 C6O N32 N7 N 0 1 Y N N -54.755 2.676 -22.810 -1.513 0.770 -0.117 N32 C6O 42 C6O O01 O1 O 0 1 N N N -50.563 -0.023 -26.631 4.524 -0.058 0.089 O01 C6O 43 C6O O12 O2 O 0 1 N N N -49.233 -3.381 -20.898 2.810 -4.826 2.060 O12 C6O 44 C6O CL1 CL1 CL 0 0 N N N -51.755 3.315 -28.498 4.720 2.683 -1.915 CL1 C6O 45 C6O H1 H1 H 0 1 N N N -51.931 -5.831 -22.014 3.674 -8.388 1.350 H1 C6O 46 C6O H2 H2 H 0 1 N N N -50.232 -5.656 -22.569 3.786 -7.158 2.632 H2 C6O 47 C6O H3 H3 H 0 1 N N N -50.631 -5.481 -20.826 2.280 -7.338 1.699 H3 C6O 48 C6O H4 H4 H 0 1 N N N -51.556 -3.620 -23.076 4.968 -6.417 0.582 H4 C6O 49 C6O H5 H5 H 0 1 N N N -51.955 -3.445 -21.334 3.463 -6.596 -0.351 H5 C6O 50 C6O H6 H6 H 0 1 N N N -51.242 -1.718 -23.888 4.275 -1.977 0.940 H6 C6O 51 C6O H7 H7 H 0 1 N N N -49.749 -1.882 -24.873 2.728 -2.615 1.548 H7 C6O 52 C6O H8 H8 H 0 1 N N N -49.300 0.333 -24.827 1.732 -2.441 -0.685 H8 C6O 53 C6O H9 H9 H 0 1 N N N -49.556 1.887 -23.080 3.045 -1.473 -2.566 H9 C6O 54 C6O H10 H10 H 0 1 N N N -50.480 0.689 -22.111 4.492 -1.448 -1.530 H10 C6O 55 C6O H11 H11 H 0 1 N N N -47.549 0.862 -22.701 2.896 -3.941 -2.276 H11 C6O 56 C6O H12 H12 H 0 1 N N N -48.409 0.412 -21.189 4.451 -3.459 -2.995 H12 C6O 57 C6O H13 H13 H 0 1 N N N -47.589 -1.657 -21.778 4.698 -5.157 -1.149 H13 C6O 58 C6O H14 H14 H 0 1 N N N -47.594 -1.283 -23.535 5.562 -3.635 -0.818 H14 C6O 59 C6O H15 H15 H 0 1 N N N -53.833 3.008 -18.017 -4.203 -2.190 -2.224 H15 C6O 60 C6O H16 H16 H 0 1 N N N -53.271 1.777 -15.366 -7.266 -2.592 -1.854 H16 C6O 61 C6O H17 H17 H 0 1 N N N -51.691 2.615 -15.200 -7.650 -0.940 -2.396 H17 C6O 62 C6O H18 H18 H 0 1 N N N -53.086 3.468 -15.945 -6.390 -1.880 -3.230 H18 C6O 63 C6O H19 H19 H 0 1 N N N -48.507 -0.689 -16.825 -7.514 0.325 1.903 H19 C6O 64 C6O H20 H20 H 0 1 N N N -48.515 0.792 -17.841 -7.940 -1.288 1.282 H20 C6O 65 C6O H21 H21 H 0 1 N N N -47.239 0.284 -15.227 -10.093 -0.412 0.444 H21 C6O 66 C6O H22 H22 H 0 1 N N N -46.883 1.534 -16.467 -9.931 -0.097 2.189 H22 C6O 67 C6O H23 H23 H 0 1 N N N -47.896 3.436 -13.804 -11.457 1.770 2.099 H23 C6O 68 C6O H24 H24 H 0 1 N N N -46.823 1.995 -13.781 -11.200 3.063 0.903 H24 C6O 69 C6O H25 H25 H 0 1 N N N -46.710 3.178 -15.128 -11.716 1.446 0.368 H25 C6O 70 C6O H26 H26 H 0 1 N N N -48.698 0.859 -13.486 -9.293 3.030 -0.519 H26 C6O 71 C6O H27 H27 H 0 1 N N N -49.789 2.257 -13.772 -9.720 1.417 -1.140 H27 C6O 72 C6O H28 H28 H 0 1 N N N -51.226 0.803 -14.717 -7.302 1.839 -1.426 H28 C6O 73 C6O H29 H29 H 0 1 N N N -50.002 -0.511 -14.709 -7.141 2.154 0.319 H29 C6O 74 C6O H30 H30 H 0 1 N N N -49.959 0.153 -19.031 -5.527 0.967 1.328 H30 C6O 75 C6O H31 H31 H 0 1 N N N -51.443 0.871 -20.852 -3.171 0.290 1.102 H31 C6O 76 C6O H32 H32 H 0 1 N N N -55.670 2.820 -24.743 -0.858 2.683 0.406 H32 C6O 77 C6O H33 H33 H 0 1 N N N -55.726 2.579 -26.422 0.400 3.764 0.762 H33 C6O 78 C6O H34 H34 H 0 1 N N N -54.673 2.816 -27.858 1.844 3.839 1.801 H34 C6O 79 C6O H35 H35 H 0 1 N N N -55.466 1.229 -27.579 1.963 4.270 0.078 H35 C6O 80 C6O H36 H36 H 0 1 N N N -52.126 0.079 -32.187 7.084 5.091 1.564 H36 C6O 81 C6O H37 H37 H 0 1 N N N -52.871 -1.786 -30.731 5.662 4.227 3.375 H37 C6O 82 C6O H38 H38 H 0 1 N N N -53.113 -1.424 -28.283 3.815 2.686 2.867 H38 C6O 83 C6O H39 H39 H 0 1 N N N -54.454 3.073 -20.232 -1.981 -2.280 -0.994 H39 C6O 84 # # 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 C6O F1 C41 SING N N 1 C6O C43 C41 DOUB Y N 2 C6O C43 C44 SING Y N 3 C6O C41 C39 SING Y N 4 C6O C44 C45 DOUB Y N 5 C6O C39 CL1 SING N N 6 C6O C39 C38 DOUB Y N 7 C6O C45 C38 SING Y N 8 C6O C38 C37 SING N N 9 C6O C36 C35 SING N N 10 C6O C37 C35 DOUB N N 11 C6O C37 C02 SING N N 12 C6O O01 C02 DOUB N N 13 C6O C35 C34 SING N N 14 C6O C02 N03 SING N N 15 C6O C34 C33 DOUB Y N 16 C6O C34 C14 SING Y N 17 C6O N03 C04 SING N N 18 C6O N03 C14 SING N N 19 C6O C33 N32 SING Y N 20 C6O C04 C13 SING N N 21 C6O C04 C05 SING N N 22 C6O C14 N15 DOUB Y N 23 C6O C13 N08 SING N N 24 C6O C05 C06 SING N N 25 C6O N32 C16 DOUB Y N 26 C6O N08 C07 SING N N 27 C6O N08 C09 SING N N 28 C6O N15 C16 SING Y N 29 C6O C07 C06 SING N N 30 C6O C16 N17 SING N N 31 C6O C10 C11 SING N N 32 C6O C10 C09 SING N N 33 C6O C09 O12 DOUB N N 34 C6O N17 C18 SING N N 35 C6O C31 C18 DOUB Y N 36 C6O C31 C30 SING Y N 37 C6O C18 C19 SING Y N 38 C6O C30 C22 DOUB Y N 39 C6O C19 C20 DOUB Y N 40 C6O C22 C20 SING Y N 41 C6O C22 N23 SING N N 42 C6O C20 C21 SING N N 43 C6O C24 N23 SING N N 44 C6O C24 C25 SING N N 45 C6O N23 C29 SING N N 46 C6O C25 N26 SING N N 47 C6O N26 C27 SING N N 48 C6O N26 C28 SING N N 49 C6O C29 C28 SING N N 50 C6O C11 H1 SING N N 51 C6O C11 H2 SING N N 52 C6O C11 H3 SING N N 53 C6O C10 H4 SING N N 54 C6O C10 H5 SING N N 55 C6O C13 H6 SING N N 56 C6O C13 H7 SING N N 57 C6O C04 H8 SING N N 58 C6O C05 H9 SING N N 59 C6O C05 H10 SING N N 60 C6O C06 H11 SING N N 61 C6O C06 H12 SING N N 62 C6O C07 H13 SING N N 63 C6O C07 H14 SING N N 64 C6O C19 H15 SING N N 65 C6O C21 H16 SING N N 66 C6O C21 H17 SING N N 67 C6O C21 H18 SING N N 68 C6O C24 H19 SING N N 69 C6O C24 H20 SING N N 70 C6O C25 H21 SING N N 71 C6O C25 H22 SING N N 72 C6O C27 H23 SING N N 73 C6O C27 H24 SING N N 74 C6O C27 H25 SING N N 75 C6O C28 H26 SING N N 76 C6O C28 H27 SING N N 77 C6O C29 H28 SING N N 78 C6O C29 H29 SING N N 79 C6O C30 H30 SING N N 80 C6O C31 H31 SING N N 81 C6O C33 H32 SING N N 82 C6O C36 H33 SING N N 83 C6O C36 H34 SING N N 84 C6O C36 H35 SING N N 85 C6O C43 H36 SING N N 86 C6O C44 H37 SING N N 87 C6O C45 H38 SING N N 88 C6O N17 H39 SING N N 89 # # 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 C6O InChI InChI 1.03 "InChI=1S/C34H39ClFN7O2/c1-5-29(44)42-13-7-8-24(20-42)43-32-26(22(3)30(33(43)45)25-9-6-10-27(36)31(25)35)19-37-34(39-32)38-23-11-12-28(21(2)18-23)41-16-14-40(4)15-17-41/h6,9-12,18-19,24H,5,7-8,13-17,20H2,1-4H3,(H,37,38,39)/t24-/m0/s1" C6O InChIKey InChI 1.03 REZLHNFSSBBSFC-DEOSSOPVSA-N C6O SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CCC[C@@H](C1)N2C(=O)C(=C(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c6cccc(F)c6Cl" C6O SMILES CACTVS 3.385 "CCC(=O)N1CCC[CH](C1)N2C(=O)C(=C(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc23)c6cccc(F)c6Cl" C6O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCC[C@@H](C1)N2c3c(cnc(n3)Nc4ccc(c(c4)C)N5CCN(CC5)C)C(=C(C2=O)c6cccc(c6Cl)F)C" C6O SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCCC(C1)N2c3c(cnc(n3)Nc4ccc(c(c4)C)N5CCN(CC5)C)C(=C(C2=O)c6cccc(c6Cl)F)C" # _pdbx_chem_comp_identifier.comp_id C6O _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "6-(2-chloranyl-3-fluoranyl-phenyl)-5-methyl-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[(3~{S})-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C6O "Create component" 2019-04-11 PDBJ C6O "Initial release" 2020-04-15 RCSB ##