data_B2R # _chem_comp.id B2R _chem_comp.name "3-[3-[(7-methyl-1,8-naphthyridin-2-yl)carbamoyloxy]propylamino]propyl ~{N}-(7-methyl-1,8-naphthyridin-2-yl)carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H29 N7 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Naphthyridine Carbamate Dimer" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 503.553 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B2R _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 6IZP _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 B2R C6 C1 C 0 1 Y N N -2.781 -0.615 1.806 -12.075 2.122 -0.120 C6 B2R 1 B2R N1 N1 N 0 1 Y N N -5.577 0.519 -1.015 -8.505 0.158 0.081 N1 B2R 2 B2R C2 C2 C 0 1 Y N N -6.461 -0.391 -1.476 -8.449 -1.158 0.071 C2 B2R 3 B2R C5 C3 C 0 1 Y N N -3.684 -1.557 1.338 -12.103 0.755 -0.142 C5 B2R 4 B2R C4 C4 C 0 1 Y N N -5.538 -2.120 -0.080 -10.828 -1.341 -0.090 C4 B2R 5 B2R C3 C5 C 0 1 Y N N -6.472 -1.707 -1.029 -9.608 -1.942 -0.008 C3 B2R 6 B2R C9 C6 C 0 1 Y N N -4.625 -1.167 0.386 -10.880 0.067 -0.073 C9 B2R 7 B2R C7 C7 C 0 1 Y N N -2.848 0.682 1.306 -10.857 2.789 -0.038 C7 B2R 8 B2R C11 C8 C 0 1 N N N -1.838 1.664 1.858 -10.846 4.296 -0.021 C11 B2R 9 B2R N8 N2 N 0 1 Y N N -3.754 1.082 0.382 -9.718 2.141 0.025 N8 B2R 10 B2R C10 C9 C 0 1 Y N N -4.649 0.172 -0.090 -9.674 0.805 0.015 C10 B2R 11 B2R N23 N3 N 0 1 N N N -7.428 -0.053 -2.427 -7.211 -1.784 0.155 N23 B2R 12 B2R C24 C10 C 0 1 N N N -8.312 -0.845 -3.083 -6.081 -1.049 0.127 C24 B2R 13 B2R O36 O1 O 0 1 N N N -8.474 -2.045 -2.954 -6.145 0.164 0.123 O36 B2R 14 B2R O25 O2 O 0 1 N N N -9.019 -0.081 -3.949 -4.882 -1.660 0.104 O25 B2R 15 B2R C26 C11 C 0 1 N N N -10.172 -0.681 -4.562 -3.708 -0.806 0.075 C26 B2R 16 B2R C27 C12 C 0 1 N N N -9.698 -1.400 -5.846 -2.447 -1.673 0.052 C27 B2R 17 B2R C28 C13 C 0 1 N N N -9.525 -2.923 -5.654 -1.210 -0.773 0.021 C28 B2R 18 B2R N35 N4 N 0 1 N N N -8.838 -3.625 -6.842 0.001 -1.605 -0.002 N35 B2R 19 B2R C34 C14 C 0 1 N N N -8.009 -4.835 -6.379 1.211 -0.773 -0.032 C34 B2R 20 B2R C33 C15 C 0 1 N N N -6.590 -4.879 -6.989 2.448 -1.673 -0.054 C33 B2R 21 B2R C32 C16 C 0 1 N N N -5.573 -5.576 -6.054 3.708 -0.807 -0.085 C32 B2R 22 B2R O31 O3 O 0 1 N N N -4.237 -5.135 -6.376 4.883 -1.661 -0.107 O31 B2R 23 B2R C30 C17 C 0 1 N N N -3.941 -3.808 -6.485 6.082 -1.051 -0.135 C30 B2R 24 B2R O37 O4 O 0 1 N N N -4.636 -3.009 -7.067 6.146 0.163 -0.142 O37 B2R 25 B2R N29 N5 N 0 1 N N N -2.768 -3.570 -5.842 7.212 -1.785 -0.156 N29 B2R 26 B2R C13 C18 C 0 1 Y N N -2.029 -2.422 -5.534 8.450 -1.158 -0.079 C13 B2R 27 B2R C14 C19 C 0 1 Y N N -2.238 -1.209 -6.200 9.608 -1.942 0.007 C14 B2R 28 B2R C15 C20 C 0 1 Y N N -1.466 -0.089 -5.875 10.829 -1.340 0.084 C15 B2R 29 B2R C20 C21 C 0 1 Y N N -0.492 -0.236 -4.883 10.880 0.068 0.073 C20 B2R 30 B2R C16 C22 C 0 1 Y N N 0.314 0.856 -4.522 12.102 0.757 0.149 C16 B2R 31 B2R C17 C23 C 0 1 Y N N 1.276 0.673 -3.539 12.073 2.124 0.133 C17 B2R 32 B2R C18 C24 C 0 1 Y N N 1.383 -0.589 -2.968 10.854 2.790 0.044 C18 B2R 33 B2R C22 C25 C 0 1 N N N 2.406 -0.849 -1.901 10.842 4.297 0.028 C22 B2R 34 B2R N19 N6 N 0 1 Y N N 0.617 -1.641 -3.300 9.716 2.141 -0.026 N19 B2R 35 B2R C21 C26 C 0 1 Y N N -0.323 -1.492 -4.252 9.673 0.805 -0.015 C21 B2R 36 B2R N12 N7 N 0 1 Y N N -1.086 -2.551 -4.589 8.506 0.157 -0.093 N12 B2R 37 B2R H1 H1 H 0 1 N N N -2.040 -0.883 2.544 -12.997 2.683 -0.171 H1 B2R 38 B2R H2 H2 H 0 1 N N N -3.659 -2.573 1.704 -13.038 0.219 -0.210 H2 B2R 39 B2R H3 H3 H 0 1 N N N -5.520 -3.137 0.282 -11.732 -1.928 -0.157 H3 B2R 40 B2R H4 H4 H 0 1 N N N -7.200 -2.406 -1.415 -9.533 -3.020 -0.013 H4 B2R 41 B2R H5 H5 H 0 1 N N N -1.992 2.649 1.394 -10.906 4.648 1.008 H5 B2R 42 B2R H6 H6 H 0 1 N N N -1.966 1.748 2.947 -9.923 4.657 -0.476 H6 B2R 43 B2R H7 H7 H 0 1 N N N -0.821 1.309 1.635 -11.700 4.672 -0.585 H7 B2R 44 B2R H8 H8 H 0 1 N N N -7.475 0.919 -2.658 -7.160 -2.749 0.233 H8 B2R 45 B2R H9 H9 H 0 1 N N N -10.908 0.096 -4.817 -3.735 -0.181 -0.818 H9 B2R 46 B2R H10 H10 H 0 1 N N N -10.628 -1.407 -3.873 -3.697 -0.173 0.962 H10 B2R 47 B2R H11 H11 H 0 1 N N N -8.731 -0.973 -6.151 -2.419 -2.298 0.944 H11 B2R 48 B2R H12 H12 H 0 1 N N N -10.441 -1.228 -6.639 -2.458 -2.306 -0.836 H12 B2R 49 B2R H13 H13 H 0 1 N N N -10.520 -3.370 -5.515 -1.237 -0.148 -0.872 H13 B2R 50 B2R H14 H14 H 0 1 N N N -8.918 -3.092 -4.753 -1.199 -0.140 0.908 H14 B2R 51 B2R H30 H15 H 0 1 N N N -8.233 -2.973 -7.299 0.017 -2.240 0.783 H30 B2R 52 B2R H16 H17 H 0 1 N N N -8.541 -5.753 -6.669 1.200 -0.148 -0.924 H16 B2R 53 B2R H17 H18 H 0 1 N N N -7.916 -4.795 -5.284 1.238 -0.140 0.855 H17 B2R 54 B2R H18 H19 H 0 1 N N N -6.631 -5.429 -7.941 2.459 -2.298 0.839 H18 B2R 55 B2R H19 H20 H 0 1 N N N -6.252 -3.849 -7.175 2.420 -2.307 -0.941 H19 B2R 56 B2R H20 H21 H 0 1 N N N -5.801 -5.319 -5.009 3.698 -0.182 -0.978 H20 B2R 57 B2R H21 H22 H 0 1 N N N -5.641 -6.666 -6.187 3.736 -0.174 0.801 H21 B2R 58 B2R H22 H23 H 0 1 N N N -2.332 -4.408 -5.513 7.161 -2.751 -0.226 H22 B2R 59 B2R H23 H24 H 0 1 N N N -2.996 -1.138 -6.966 9.534 -3.020 0.013 H23 B2R 60 B2R H24 H25 H 0 1 N N N -1.617 0.857 -6.373 11.733 -1.927 0.151 H24 B2R 61 B2R H25 H26 H 0 1 N N N 0.188 1.817 -4.999 13.037 0.222 0.218 H25 B2R 62 B2R H26 H27 H 0 1 N N N 1.919 1.483 -3.229 12.994 2.685 0.190 H26 B2R 63 B2R H27 H28 H 0 1 N N N 2.337 -1.897 -1.574 10.908 4.649 -1.001 H27 B2R 64 B2R H28 H29 H 0 1 N N N 3.412 -0.656 -2.303 9.917 4.657 0.477 H28 B2R 65 B2R H29 H30 H 0 1 N N N 2.219 -0.185 -1.044 11.692 4.673 0.596 H29 B2R 66 # # 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 B2R O37 C30 DOUB N N 1 B2R C33 C34 SING N N 2 B2R C33 C32 SING N N 3 B2R N35 C34 SING N N 4 B2R N35 C28 SING N N 5 B2R C30 O31 SING N N 6 B2R C30 N29 SING N N 7 B2R O31 C32 SING N N 8 B2R C14 C15 DOUB Y N 9 B2R C14 C13 SING Y N 10 B2R C15 C20 SING Y N 11 B2R C27 C28 SING N N 12 B2R C27 C26 SING N N 13 B2R N29 C13 SING N N 14 B2R C13 N12 DOUB Y N 15 B2R C20 C16 DOUB Y N 16 B2R C20 C21 SING Y N 17 B2R N12 C21 SING Y N 18 B2R C26 O25 SING N N 19 B2R C16 C17 SING Y N 20 B2R C21 N19 DOUB Y N 21 B2R O25 C24 SING N N 22 B2R C17 C18 DOUB Y N 23 B2R N19 C18 SING Y N 24 B2R C24 O36 DOUB N N 25 B2R C24 N23 SING N N 26 B2R C18 C22 SING N N 27 B2R N23 C2 SING N N 28 B2R C2 C3 DOUB Y N 29 B2R C2 N1 SING Y N 30 B2R C3 C4 SING Y N 31 B2R N1 C10 DOUB Y N 32 B2R C10 N8 SING Y N 33 B2R C10 C9 SING Y N 34 B2R C4 C9 DOUB Y N 35 B2R N8 C7 DOUB Y N 36 B2R C9 C5 SING Y N 37 B2R C7 C6 SING Y N 38 B2R C7 C11 SING N N 39 B2R C5 C6 DOUB Y N 40 B2R C6 H1 SING N N 41 B2R C5 H2 SING N N 42 B2R C4 H3 SING N N 43 B2R C3 H4 SING N N 44 B2R C11 H5 SING N N 45 B2R C11 H6 SING N N 46 B2R C11 H7 SING N N 47 B2R N23 H8 SING N N 48 B2R C26 H9 SING N N 49 B2R C26 H10 SING N N 50 B2R C27 H11 SING N N 51 B2R C27 H12 SING N N 52 B2R C28 H13 SING N N 53 B2R C28 H14 SING N N 54 B2R N35 H30 SING N N 55 B2R C34 H16 SING N N 56 B2R C34 H17 SING N N 57 B2R C33 H18 SING N N 58 B2R C33 H19 SING N N 59 B2R C32 H20 SING N N 60 B2R C32 H21 SING N N 61 B2R N29 H22 SING N N 62 B2R C14 H23 SING N N 63 B2R C15 H24 SING N N 64 B2R C16 H25 SING N N 65 B2R C17 H26 SING N N 66 B2R C22 H27 SING N N 67 B2R C22 H28 SING N N 68 B2R C22 H29 SING N N 69 # # 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 B2R InChI InChI 1.03 "InChI=1S/C26H29N7O4/c1-17-5-7-19-9-11-21(30-23(19)28-17)32-25(34)36-15-3-13-27-14-4-16-37-26(35)33-22-12-10-20-8-6-18(2)29-24(20)31-22/h5-12,27H,3-4,13-16H2,1-2H3,(H,28,30,32,34)(H,29,31,33,35)" B2R InChIKey InChI 1.03 RLXLNYXAIXVZCE-UHFFFAOYSA-N B2R SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2ccc(NC(=O)OCCCNCCCOC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1" B2R SMILES CACTVS 3.385 "Cc1ccc2ccc(NC(=O)OCCCNCCCOC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1" B2R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc2ccc(nc2n1)NC(=O)OCCCNCCCOC(=O)Nc3ccc4ccc(nc4n3)C" B2R SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc2ccc(nc2n1)NC(=O)OCCCNCCCOC(=O)Nc3ccc4ccc(nc4n3)C" # _pdbx_chem_comp_identifier.comp_id B2R _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3-[3-[(7-methyl-1,8-naphthyridin-2-yl)carbamoyloxy]propylamino]propyl ~{N}-(7-methyl-1,8-naphthyridin-2-yl)carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B2R "Create component" 2019-01-08 PDBJ B2R "Modify atom id" 2019-07-12 PDBJ B2R "Initial release" 2019-12-25 RCSB B2R "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id B2R _pdbx_chem_comp_synonyms.name "Naphthyridine Carbamate Dimer" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##