data_M5W # _chem_comp.id M5W _chem_comp.name "5-amino-1-~{tert}-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H20 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-03 _chem_comp.pdbx_modified_date 2019-11-29 _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 288.345 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M5W _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 6SZJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 M5W C1 C1 C 0 1 N N N -37.122 32.989 -0.245 5.747 1.728 -0.443 C1 M5W 1 M5W O2 O1 O 0 1 N N N -37.760 33.394 0.959 4.333 1.877 -0.586 O2 M5W 2 M5W C3 C2 C 0 1 Y N N -38.506 34.564 0.997 3.556 0.859 -0.129 C3 M5W 3 M5W C4 C3 C 0 1 Y N N -38.970 34.931 2.237 4.145 -0.259 0.445 C4 M5W 4 M5W C5 C4 C 0 1 Y N N -39.727 36.072 2.386 3.359 -1.297 0.910 C5 M5W 5 M5W C6 C5 C 0 1 Y N N -40.021 36.859 1.291 1.985 -1.227 0.808 C6 M5W 6 M5W C7 C6 C 0 1 Y N N -39.566 36.496 0.042 1.385 -0.107 0.234 C7 M5W 7 M5W C8 C7 C 0 1 Y N N -38.807 35.351 -0.099 2.177 0.941 -0.231 C8 M5W 8 M5W C9 C8 C 0 1 Y N N -39.872 37.342 -1.140 -0.091 -0.029 0.122 C9 M5W 9 M5W N10 N1 N 0 1 Y N N -39.658 38.659 -1.081 -0.825 1.053 0.233 N10 M5W 10 M5W N11 N2 N 0 1 Y N N -40.025 39.163 -2.334 -2.172 0.720 0.066 N11 M5W 11 M5W C12 C9 C 0 1 Y N N -40.446 38.165 -3.147 -2.288 -0.604 -0.156 C12 M5W 12 M5W N13 N3 N 0 1 N N N -40.865 38.354 -4.426 -3.463 -1.295 -0.369 N13 M5W 13 M5W C14 C10 C 0 1 Y N N -40.370 36.974 -2.421 -1.006 -1.147 -0.140 C14 M5W 14 M5W C15 C11 C 0 1 N N N -40.772 35.680 -3.009 -0.643 -2.554 -0.336 C15 M5W 15 M5W N16 N4 N 0 1 N N N -40.984 34.632 -2.216 -0.569 -3.384 0.723 N16 M5W 16 M5W O17 O2 O 0 1 N N N -40.934 35.587 -4.218 -0.409 -2.971 -1.455 O17 M5W 17 M5W C18 C12 C 0 1 N N N -39.885 40.661 -2.530 -3.288 1.667 0.123 C18 M5W 18 M5W C19 C13 C 0 1 N N N -41.167 41.283 -3.032 -4.037 1.655 -1.211 C19 M5W 19 M5W C20 C14 C 0 1 N N N -38.822 40.943 -3.566 -4.244 1.261 1.247 C20 M5W 20 M5W C21 C15 C 0 1 N N N -39.562 41.362 -1.219 -2.751 3.074 0.394 C21 M5W 21 M5W H1 H1 H 0 1 N N N -36.584 32.045 -0.076 6.247 2.608 -0.847 H1 M5W 22 M5W H2 H2 H 0 1 N N N -37.879 32.844 -1.030 5.996 1.620 0.612 H2 M5W 23 M5W H3 H3 H 0 1 N N N -36.410 33.765 -0.561 6.076 0.842 -0.987 H3 M5W 24 M5W H4 H4 H 0 1 N N N -38.740 34.322 3.099 5.220 -0.319 0.527 H4 M5W 25 M5W H5 H5 H 0 1 N N N -40.092 36.352 3.363 3.822 -2.166 1.355 H5 M5W 26 M5W H6 H6 H 0 1 N N N -40.607 37.758 1.413 1.374 -2.040 1.172 H6 M5W 27 M5W H7 H7 H 0 1 N N N -38.445 35.067 -1.076 1.717 1.811 -0.676 H7 M5W 28 M5W H8 H8 H 0 1 N N N -40.801 39.325 -4.658 -3.442 -2.252 -0.526 H8 M5W 29 M5W H9 H9 H 0 1 N N N -40.288 37.824 -5.047 -4.311 -0.824 -0.361 H9 M5W 30 M5W H10 H10 H 0 1 N N N -41.278 33.760 -2.608 -0.755 -3.052 1.614 H10 M5W 31 M5W H11 H11 H 0 1 N N N -40.849 34.717 -1.229 -0.329 -4.315 0.593 H11 M5W 32 M5W H12 H12 H 0 1 N N N -41.972 41.101 -2.305 -4.420 0.653 -1.404 H12 M5W 33 M5W H13 H13 H 0 1 N N N -41.024 42.366 -3.158 -4.867 2.359 -1.168 H13 M5W 34 M5W H14 H14 H 0 1 N N N -41.438 40.834 -3.999 -3.356 1.944 -2.012 H14 M5W 35 M5W H15 H15 H 0 1 N N N -37.867 40.506 -3.240 -3.711 1.270 2.198 H15 M5W 36 M5W H16 H16 H 0 1 N N N -39.120 40.498 -4.527 -5.074 1.966 1.291 H16 M5W 37 M5W H17 H17 H 0 1 N N N -38.706 42.030 -3.685 -4.627 0.259 1.055 H17 M5W 38 M5W H18 H18 H 0 1 N N N -40.348 41.142 -0.482 -2.070 3.363 -0.407 H18 M5W 39 M5W H19 H19 H 0 1 N N N -38.594 41.003 -0.840 -3.581 3.778 0.437 H19 M5W 40 M5W H20 H20 H 0 1 N N N -39.510 42.448 -1.387 -2.218 3.082 1.345 H20 M5W 41 # # 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 M5W N13 C12 SING N N 1 M5W O17 C15 DOUB N N 2 M5W C20 C18 SING N N 3 M5W C12 C14 DOUB Y N 4 M5W C12 N11 SING Y N 5 M5W C19 C18 SING N N 6 M5W C15 C14 SING N N 7 M5W C15 N16 SING N N 8 M5W C18 N11 SING N N 9 M5W C18 C21 SING N N 10 M5W C14 C9 SING Y N 11 M5W N11 N10 SING Y N 12 M5W C9 N10 DOUB Y N 13 M5W C9 C7 SING N N 14 M5W C1 O2 SING N N 15 M5W C8 C7 DOUB Y N 16 M5W C8 C3 SING Y N 17 M5W C7 C6 SING Y N 18 M5W O2 C3 SING N N 19 M5W C3 C4 DOUB Y N 20 M5W C6 C5 DOUB Y N 21 M5W C4 C5 SING Y N 22 M5W C1 H1 SING N N 23 M5W C1 H2 SING N N 24 M5W C1 H3 SING N N 25 M5W C4 H4 SING N N 26 M5W C5 H5 SING N N 27 M5W C6 H6 SING N N 28 M5W C8 H7 SING N N 29 M5W N13 H8 SING N N 30 M5W N13 H9 SING N N 31 M5W N16 H10 SING N N 32 M5W N16 H11 SING N N 33 M5W C19 H12 SING N N 34 M5W C19 H13 SING N N 35 M5W C19 H14 SING N N 36 M5W C20 H15 SING N N 37 M5W C20 H16 SING N N 38 M5W C20 H17 SING N N 39 M5W C21 H18 SING N N 40 M5W C21 H19 SING N N 41 M5W C21 H20 SING N N 42 # # 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 M5W InChI InChI 1.03 "InChI=1S/C15H20N4O2/c1-15(2,3)19-13(16)11(14(17)20)12(18-19)9-6-5-7-10(8-9)21-4/h5-8H,16H2,1-4H3,(H2,17,20)" M5W InChIKey InChI 1.03 QDGDUSBCURLURJ-UHFFFAOYSA-N M5W SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)c2nn(c(N)c2C(N)=O)C(C)(C)C" M5W SMILES CACTVS 3.385 "COc1cccc(c1)c2nn(c(N)c2C(N)=O)C(C)(C)C" M5W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)n1c(c(c(n1)c2cccc(c2)OC)C(=O)N)N" M5W SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)n1c(c(c(n1)c2cccc(c2)OC)C(=O)N)N" # _pdbx_chem_comp_identifier.comp_id M5W _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 "5-azanyl-1-~{tert}-butyl-3-(3-methoxyphenyl)pyrazole-4-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 M5W "Create component" 2019-10-03 PDBE M5W "Modify name" 2019-10-14 PDBE M5W "Initial release" 2019-12-04 RCSB ##