data_LB7 # _chem_comp.id LB7 _chem_comp.name "6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H22 N8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-15 _chem_comp.pdbx_modified_date 2019-07-26 _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 422.440 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LB7 _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 6NZP _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 LB7 C13 C1 C 0 1 N N N 9.989 -3.495 31.386 5.763 1.042 0.322 C13 LB7 1 LB7 C18 C2 C 0 1 N N N 17.188 -7.102 22.274 -8.357 1.028 0.783 C18 LB7 2 LB7 C17 C3 C 0 1 Y N N 18.105 -5.558 24.072 -6.557 0.944 -0.968 C17 LB7 3 LB7 C16 C4 C 0 1 N N N 16.158 -2.240 26.375 -2.720 1.878 -2.138 C16 LB7 4 LB7 C15 C5 C 0 1 Y N N 16.463 -5.688 25.368 -4.811 0.634 0.274 C15 LB7 5 LB7 C19 C6 C 0 1 N N N 7.464 -3.699 30.906 8.283 1.573 0.648 C19 LB7 6 LB7 C20 C7 C 0 1 N N N 7.796 -4.746 31.881 7.905 2.030 -0.762 C20 LB7 7 LB7 C11 C8 C 0 1 Y N N 15.611 -5.512 26.561 -3.395 0.430 0.666 C11 LB7 8 LB7 C12 C9 C 0 1 Y N N 15.635 -4.348 27.338 -2.396 0.394 -0.309 C12 LB7 9 LB7 C1 C10 C 0 1 Y N N 14.505 -1.169 30.781 1.624 -1.473 -0.281 C1 LB7 10 LB7 N1 N1 N 0 1 Y N N 13.732 -0.579 31.716 2.879 -1.737 0.063 N1 LB7 11 LB7 N2 N2 N 0 1 Y N N 12.490 -1.032 31.981 3.766 -0.815 0.169 N2 LB7 12 LB7 C2 C11 C 0 1 Y N N 12.004 -2.056 31.297 3.493 0.467 -0.058 C2 LB7 13 LB7 C3 C12 C 0 1 Y N N 12.715 -2.686 30.272 2.210 0.851 -0.424 C3 LB7 14 LB7 C4 C13 C 0 1 Y N N 14.029 -2.298 30.039 1.238 -0.143 -0.542 C4 LB7 15 LB7 N3 N3 N 0 1 N N N 10.750 -2.451 31.781 4.495 1.423 0.073 N3 LB7 16 LB7 N4 N4 N 0 1 N N N 14.915 -3.037 29.215 -0.063 0.167 -0.903 N4 LB7 17 LB7 C5 C14 C 0 1 N N N 15.833 -0.503 30.522 0.641 -2.567 -0.396 C5 LB7 18 LB7 N5 N5 N 0 1 N N N 16.175 0.467 31.370 0.993 -3.827 -0.069 N5 LB7 19 LB7 O1 O1 O 0 1 N N N 16.518 -0.815 29.552 -0.487 -2.333 -0.785 O1 LB7 20 LB7 C6 C15 C 0 1 N N N 17.392 1.240 31.203 0.017 -4.913 -0.183 C6 LB7 21 LB7 C7 C16 C 0 1 Y N N 14.735 -4.181 28.404 -1.070 0.203 0.069 C7 LB7 22 LB7 C8 C17 C 0 1 Y N N 13.824 -5.196 28.696 -0.747 0.048 1.410 C8 LB7 23 LB7 C9 C18 C 0 1 Y N N 13.797 -6.341 27.919 -1.739 0.083 2.373 C9 LB7 24 LB7 C10 C19 C 0 1 Y N N 14.687 -6.510 26.874 -3.056 0.278 2.010 C10 LB7 25 LB7 O2 O2 O 0 1 N N N 16.585 -3.370 27.130 -2.717 0.546 -1.621 O2 LB7 26 LB7 C14 C20 C 0 1 N N N 8.564 -3.459 31.895 6.865 2.069 0.359 C14 LB7 27 LB7 O3 O3 O 0 1 N N N 10.395 -4.406 30.663 6.016 -0.127 0.522 O3 LB7 28 LB7 N6 N6 N 0 1 Y N N 16.093 -6.421 24.329 -5.834 0.690 1.098 N6 LB7 29 LB7 N7 N7 N 0 1 Y N N 17.170 -6.338 23.512 -6.978 0.895 0.309 N7 LB7 30 LB7 N8 N8 N 0 1 Y N N 17.706 -5.128 25.248 -5.260 0.784 -0.979 N8 LB7 31 LB7 H17 H1 H 0 1 N N N 16.253 -7.675 22.182 -8.826 0.045 0.820 H17 LB7 32 LB7 H16 H2 H 0 1 N N N 17.282 -6.415 21.420 -8.358 1.469 1.780 H16 LB7 33 LB7 H18 H3 H 0 1 N N N 18.043 -7.794 22.283 -8.915 1.671 0.102 H18 LB7 34 LB7 H15 H4 H 0 1 N N N 19.055 -5.316 23.619 -7.185 1.086 -1.835 H15 LB7 35 LB7 H12 H5 H 0 1 N N N 16.992 -1.530 26.273 -3.443 2.480 -1.588 H12 LB7 36 LB7 H14 H6 H 0 1 N N N 15.832 -2.568 25.377 -1.727 2.313 -2.028 H14 LB7 37 LB7 H13 H7 H 0 1 N N N 15.320 -1.749 26.892 -2.992 1.857 -3.194 H13 LB7 38 LB7 H19 H8 H 0 1 N N N 7.705 -3.844 29.843 8.419 0.504 0.811 H19 LB7 39 LB7 H20 H9 H 0 1 N N N 6.517 -3.147 30.995 8.936 2.224 1.230 H20 LB7 40 LB7 H21 H10 H 0 1 N N N 7.096 -4.976 32.698 8.308 2.982 -1.108 H21 LB7 41 LB7 H22 H11 H 0 1 N N N 8.285 -5.672 31.545 7.792 1.262 -1.527 H22 LB7 42 LB7 H4 H12 H 0 1 N N N 12.253 -3.458 29.674 1.971 1.887 -0.611 H4 LB7 43 LB7 H5 H13 H 0 1 N N N 10.369 -1.887 32.514 4.280 2.365 -0.016 H5 LB7 44 LB7 H6 H14 H 0 1 N N N 15.849 -2.680 29.206 -0.276 0.359 -1.830 H6 LB7 45 LB7 H7 H15 H 0 1 N N N 15.575 0.668 32.144 1.893 -4.014 0.241 H7 LB7 46 LB7 H2 H16 H 0 1 N N N 17.471 1.980 32.013 0.480 -5.851 0.122 H2 LB7 47 LB7 H1 H17 H 0 1 N N N 18.261 0.567 31.236 -0.837 -4.703 0.461 H1 LB7 48 LB7 H3 H18 H 0 1 N N N 17.367 1.759 30.233 -0.319 -4.993 -1.217 H3 LB7 49 LB7 H8 H19 H 0 1 N N N 13.142 -5.089 29.526 0.282 -0.101 1.702 H8 LB7 50 LB7 H9 H20 H 0 1 N N N 13.072 -7.112 28.131 -1.481 -0.039 3.415 H9 LB7 51 LB7 H10 H21 H 0 1 N N N 14.667 -7.422 26.295 -3.826 0.309 2.767 H10 LB7 52 LB7 H11 H22 H 0 1 N N N 8.351 -2.760 32.718 6.584 3.046 0.752 H11 LB7 53 # # 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 LB7 C18 N7 SING N N 1 LB7 N7 C17 SING Y N 2 LB7 N7 N6 SING Y N 3 LB7 C17 N8 DOUB Y N 4 LB7 N6 C15 DOUB Y N 5 LB7 N8 C15 SING Y N 6 LB7 C15 C11 SING N N 7 LB7 C16 O2 SING N N 8 LB7 C11 C10 DOUB Y N 9 LB7 C11 C12 SING Y N 10 LB7 C10 C9 SING Y N 11 LB7 O2 C12 SING N N 12 LB7 C12 C7 DOUB Y N 13 LB7 C9 C8 DOUB Y N 14 LB7 C7 C8 SING Y N 15 LB7 C7 N4 SING N N 16 LB7 N4 C4 SING N N 17 LB7 O1 C5 DOUB N N 18 LB7 C4 C3 DOUB Y N 19 LB7 C4 C1 SING Y N 20 LB7 C3 C2 SING Y N 21 LB7 C5 C1 SING N N 22 LB7 C5 N5 SING N N 23 LB7 O3 C13 DOUB N N 24 LB7 C1 N1 DOUB Y N 25 LB7 C19 C20 SING N N 26 LB7 C19 C14 SING N N 27 LB7 C6 N5 SING N N 28 LB7 C2 N3 SING N N 29 LB7 C2 N2 DOUB Y N 30 LB7 C13 N3 SING N N 31 LB7 C13 C14 SING N N 32 LB7 N1 N2 SING Y N 33 LB7 C20 C14 SING N N 34 LB7 C18 H17 SING N N 35 LB7 C18 H16 SING N N 36 LB7 C18 H18 SING N N 37 LB7 C17 H15 SING N N 38 LB7 C16 H12 SING N N 39 LB7 C16 H14 SING N N 40 LB7 C16 H13 SING N N 41 LB7 C19 H19 SING N N 42 LB7 C19 H20 SING N N 43 LB7 C20 H21 SING N N 44 LB7 C20 H22 SING N N 45 LB7 C3 H4 SING N N 46 LB7 N3 H5 SING N N 47 LB7 N4 H6 SING N N 48 LB7 N5 H7 SING N N 49 LB7 C6 H2 SING N N 50 LB7 C6 H1 SING N N 51 LB7 C6 H3 SING N N 52 LB7 C8 H8 SING N N 53 LB7 C9 H9 SING N N 54 LB7 C10 H10 SING N N 55 LB7 C14 H11 SING N N 56 # # 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 LB7 SMILES ACDLabs 12.01 "C(Nc1nnc(c(c1)Nc3c(c(c2nn(C)cn2)ccc3)OC)C(NC)=O)(C4CC4)=O" LB7 InChI InChI 1.03 "InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)" LB7 InChIKey InChI 1.03 BZZKEPGENYLQSC-UHFFFAOYSA-N LB7 SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3cccc(c4ncn(C)n4)c3OC" LB7 SMILES CACTVS 3.385 "CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3cccc(c4ncn(C)n4)c3OC" LB7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1c(cc(nn1)NC(=O)C2CC2)Nc3cccc(c3OC)c4ncn(n4)C" LB7 SMILES "OpenEye OEToolkits" 2.0.7 "CNC(=O)c1c(cc(nn1)NC(=O)C2CC2)Nc3cccc(c3OC)c4ncn(n4)C" # # 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 LB7 "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide" LB7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-(cyclopropylcarbonylamino)-4-[[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino]-~{N}-methyl-pyridazine-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LB7 "Create component" 2019-02-15 RCSB LB7 "Initial release" 2019-07-31 RCSB ##