data_6BZ # _chem_comp.id 6BZ _chem_comp.name "8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 Cl N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-07 _chem_comp.pdbx_modified_date 2016-05-20 _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 451.909 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6BZ _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 5IME _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 6BZ C14 C1 C 0 1 Y N N 2.616 -14.264 -14.436 2.794 -0.145 -1.059 C14 6BZ 1 6BZ C6 C2 C 0 1 N N N 0.067 -12.180 -13.727 5.586 1.148 -1.191 C6 6BZ 2 6BZ C11 C3 C 0 1 Y N N 4.160 -12.192 -15.434 1.575 1.151 1.076 C11 6BZ 3 6BZ C7 C4 C 0 1 N N N -0.974 -11.941 -12.891 6.939 1.129 -1.279 C7 6BZ 4 6BZ C9 C5 C 0 1 Y N N 2.317 -12.950 -14.094 3.564 0.489 -0.090 C9 6BZ 5 6BZ C10 C6 C 0 1 Y N N 3.098 -11.915 -14.598 2.950 1.135 0.976 C10 6BZ 6 6BZ C12 C7 C 0 1 Y N N 4.460 -13.509 -15.783 0.799 0.527 0.099 C12 6BZ 7 6BZ C13 C8 C 0 1 Y N N 3.678 -14.544 -15.275 1.418 -0.127 -0.968 C13 6BZ 8 6BZ C3 C9 C 0 1 N N N 1.339 -12.935 -11.922 5.701 -0.207 0.711 C3 6BZ 9 6BZ C1 C10 C 0 1 N N N 0.328 -12.943 -9.604 7.957 -0.956 1.576 C1 6BZ 10 6BZ C2 C11 C 0 1 N N N 0.233 -12.669 -11.080 7.108 -0.202 0.585 C2 6BZ 11 6BZ O4 O1 O 0 1 N N N 2.377 -13.385 -11.466 5.163 -0.818 1.620 O4 6BZ 12 6BZ N5 N1 N 0 1 N N N 1.236 -12.683 -13.242 4.959 0.475 -0.188 N5 6BZ 13 6BZ N8 N2 N 0 1 N N N -0.876 -12.188 -11.587 7.673 0.458 -0.396 N8 6BZ 14 6BZ CL1 CL1 CL 0 0 N N N 4.037 -16.185 -15.697 0.457 -0.906 -2.186 CL15 6BZ 15 6BZ C16 C12 C 0 1 N N N 5.605 -13.788 -16.682 -0.678 0.542 0.204 C16 6BZ 16 6BZ C17 C13 C 0 1 N N N 5.470 -13.659 -18.039 -1.380 1.681 -0.090 C17 6BZ 17 6BZ C18 C14 C 0 1 Y N N 6.589 -13.908 -18.868 -2.789 1.664 0.013 C18 6BZ 18 6BZ C19 C15 C 0 1 Y N N 6.497 -13.779 -20.263 -3.554 2.804 -0.277 C19 6BZ 19 6BZ N20 N3 N 0 1 Y N N 7.571 -14.008 -20.996 -4.867 2.729 -0.164 N20 6BZ 20 6BZ C21 C16 C 0 1 Y N N 8.722 -14.356 -20.431 -5.462 1.604 0.215 C21 6BZ 21 6BZ N22 N4 N 0 1 Y N N 8.858 -14.492 -19.120 -4.783 0.503 0.500 N22 6BZ 22 6BZ C23 C17 C 0 1 Y N N 7.829 -14.278 -18.304 -3.458 0.486 0.413 C23 6BZ 23 6BZ N24 N5 N 0 1 N N N 7.954 -14.416 -16.942 -2.747 -0.650 0.707 N24 6BZ 24 6BZ C25 C18 C 0 1 N N N 6.900 -14.192 -16.130 -1.403 -0.662 0.616 C25 6BZ 25 6BZ O26 O2 O 0 1 N N N 7.021 -14.324 -14.926 -0.787 -1.681 0.874 O26 6BZ 26 6BZ C27 C19 C 0 1 N N N 9.237 -14.833 -16.362 -3.456 -1.863 1.121 C27 6BZ 27 6BZ C28 C20 C 0 1 N N N 10.267 -13.697 -16.396 -3.799 -2.700 -0.113 C28 6BZ 28 6BZ C29 C21 C 0 1 N N N 9.822 -12.554 -15.483 -4.540 -3.967 0.320 C29 6BZ 29 6BZ N30 N6 N 0 1 N N N 10.936 -11.613 -15.318 -4.868 -4.771 -0.865 N30 6BZ 30 6BZ N31 N7 N 0 1 N N N 9.812 -14.585 -21.243 -6.839 1.582 0.318 N31 6BZ 31 6BZ C32 C22 C 0 1 N N N 11.140 -14.767 -20.653 -7.616 2.785 0.010 C32 6BZ 32 6BZ H1 H1 H 0 1 N N N 2.015 -15.071 -14.044 3.274 -0.646 -1.886 H1 6BZ 33 6BZ H2 H2 H 0 1 N N N -0.032 -11.971 -14.782 5.006 1.701 -1.915 H2 6BZ 34 6BZ H3 H3 H 0 1 N N N 4.763 -11.384 -15.821 1.099 1.654 1.905 H3 6BZ 35 6BZ H4 H4 H 0 1 N N N -1.896 -11.544 -13.289 7.428 1.666 -2.079 H4 6BZ 36 6BZ H5 H5 H 0 1 N N N 2.872 -10.892 -14.334 3.551 1.626 1.728 H5 6BZ 37 6BZ H6 H6 H 0 1 N N N -0.624 -12.680 -9.120 8.111 -1.974 1.222 H6 6BZ 38 6BZ H7 H7 H 0 1 N N N 0.539 -14.010 -9.442 8.921 -0.457 1.681 H7 6BZ 39 6BZ H8 H8 H 0 1 N N N 1.139 -12.339 -9.171 7.453 -0.980 2.542 H8 6BZ 40 6BZ H9 H9 H 0 1 N N N 4.522 -13.371 -18.470 -0.864 2.579 -0.396 H9 6BZ 41 6BZ H10 H10 H 0 1 N N N 5.564 -13.497 -20.728 -3.078 3.723 -0.586 H10 6BZ 42 6BZ H11 H11 H 0 1 N N N 9.075 -15.137 -15.317 -2.822 -2.444 1.790 H11 6BZ 43 6BZ H12 H12 H 0 1 N N N 9.628 -15.686 -16.936 -4.375 -1.587 1.639 H12 6BZ 44 6BZ H13 H13 H 0 1 N N N 11.240 -14.078 -16.053 -4.433 -2.119 -0.782 H13 6BZ 45 6BZ H14 H14 H 0 1 N N N 10.362 -13.323 -17.426 -2.880 -2.976 -0.631 H14 6BZ 46 6BZ H15 H15 H 0 1 N N N 8.964 -12.034 -15.934 -3.906 -4.548 0.989 H15 6BZ 47 6BZ H16 H16 H 0 1 N N N 9.532 -12.957 -14.502 -5.458 -3.691 0.838 H16 6BZ 48 6BZ H17 H17 H 0 1 N N N 10.653 -10.862 -14.722 -5.359 -5.613 -0.605 H17 6BZ 49 6BZ H18 H18 H 0 1 N N N 11.715 -12.088 -14.909 -5.402 -4.232 -1.531 H18 6BZ 50 6BZ H20 H20 H 0 1 N N N 9.877 -13.805 -21.865 -7.291 0.769 0.594 H20 6BZ 51 6BZ H21 H21 H 0 1 N N N 11.877 -14.937 -21.452 -7.315 3.592 0.678 H21 6BZ 52 6BZ H22 H22 H 0 1 N N N 11.416 -13.866 -20.086 -7.433 3.081 -1.023 H22 6BZ 53 6BZ H23 H23 H 0 1 N N N 11.125 -15.635 -19.977 -8.677 2.576 0.146 H23 6BZ 54 # 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 6BZ N31 C32 SING N N 1 6BZ N31 C21 SING N N 2 6BZ N20 C21 DOUB Y N 3 6BZ N20 C19 SING Y N 4 6BZ C21 N22 SING Y N 5 6BZ C19 C18 DOUB Y N 6 6BZ N22 C23 DOUB Y N 7 6BZ C18 C23 SING Y N 8 6BZ C18 C17 SING N N 9 6BZ C23 N24 SING N N 10 6BZ C17 C16 DOUB N N 11 6BZ N24 C27 SING N N 12 6BZ N24 C25 SING N N 13 6BZ C16 C25 SING N N 14 6BZ C16 C12 SING N N 15 6BZ C28 C27 SING N N 16 6BZ C28 C29 SING N N 17 6BZ C25 O26 DOUB N N 18 6BZ C12 C11 DOUB Y N 19 6BZ C12 C13 SING Y N 20 6BZ CL1 C13 SING N N 21 6BZ C29 N30 SING N N 22 6BZ C11 C10 SING Y N 23 6BZ C13 C14 DOUB Y N 24 6BZ C10 C9 DOUB Y N 25 6BZ C14 C9 SING Y N 26 6BZ C9 N5 SING N N 27 6BZ C6 N5 SING N N 28 6BZ C6 C7 DOUB N N 29 6BZ N5 C3 SING N N 30 6BZ C7 N8 SING N N 31 6BZ C3 O4 DOUB N N 32 6BZ C3 C2 SING N N 33 6BZ N8 C2 DOUB N N 34 6BZ C2 C1 SING N N 35 6BZ C14 H1 SING N N 36 6BZ C6 H2 SING N N 37 6BZ C11 H3 SING N N 38 6BZ C7 H4 SING N N 39 6BZ C10 H5 SING N N 40 6BZ C1 H6 SING N N 41 6BZ C1 H7 SING N N 42 6BZ C1 H8 SING N N 43 6BZ C17 H9 SING N N 44 6BZ C19 H10 SING N N 45 6BZ C27 H11 SING N N 46 6BZ C27 H12 SING N N 47 6BZ C28 H13 SING N N 48 6BZ C28 H14 SING N N 49 6BZ C29 H15 SING N N 50 6BZ C29 H16 SING N N 51 6BZ N30 H17 SING N N 52 6BZ N30 H18 SING N N 53 6BZ N31 H20 SING N N 54 6BZ C32 H21 SING N N 55 6BZ C32 H22 SING N N 56 6BZ C32 H23 SING N N 57 # 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 6BZ SMILES ACDLabs 12.01 "c2c(N1C=CN=C(C1=O)C)ccc(c2Cl)C=3C(N(c4c(C=3)cnc(n4)NC)CCCN)=O" 6BZ InChI InChI 1.03 "InChI=1S/C22H22ClN7O2/c1-13-20(31)29(9-7-26-13)15-4-5-16(18(23)11-15)17-10-14-12-27-22(25-2)28-19(14)30(21(17)32)8-3-6-24/h4-5,7,9-12H,3,6,8,24H2,1-2H3,(H,25,27,28)" 6BZ InChIKey InChI 1.03 VTJYENUZSYEIJD-UHFFFAOYSA-N 6BZ SMILES_CANONICAL CACTVS 3.385 "CNc1ncc2C=C(C(=O)N(CCCN)c2n1)c3ccc(cc3Cl)N4C=CN=C(C)C4=O" 6BZ SMILES CACTVS 3.385 "CNc1ncc2C=C(C(=O)N(CCCN)c2n1)c3ccc(cc3Cl)N4C=CN=C(C)C4=O" 6BZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1=NC=CN(C1=O)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CCCN)NC" 6BZ SMILES "OpenEye OEToolkits" 2.0.4 "CC1=NC=CN(C1=O)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CCCN)NC" # 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 6BZ "SYSTEMATIC NAME" ACDLabs 12.01 "8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1(2H)-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one" 6BZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "8-(3-azanylpropyl)-6-[2-chloranyl-4-(3-methyl-2-oxidanylidene-pyrazin-1-yl)phenyl]-2-(methylamino)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 6BZ "Create component" 2016-03-07 RCSB 6BZ "Initial release" 2016-05-25 RCSB #