data_N5D # _chem_comp.id N5D _chem_comp.name "N-cyclopropyl-2-(4-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}-1H-pyrazol-1-yl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-03 _chem_comp.pdbx_modified_date 2019-12-13 _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 304.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N5D _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 5QQN _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 N5D N1 N1 N 0 1 N N N -5.151 11.517 33.060 1.263 1.515 -0.157 N1 N5D 1 N5D N3 N2 N 0 1 Y N N -3.238 10.328 35.821 -2.122 0.799 0.676 N3 N5D 2 N5D C4 C1 C 0 1 N N N -4.458 11.844 31.879 2.370 0.752 -0.073 C4 N5D 3 N5D C5 C2 C 0 1 Y N N -4.609 10.887 34.175 0.016 0.993 0.241 C5 N5D 4 N5D C6 C3 C 0 1 Y N N -5.236 9.903 35.063 -0.220 -0.300 0.729 C6 N5D 5 N5D C7 C4 C 0 1 N N N -2.037 10.206 36.626 -3.549 1.097 0.822 C7 N5D 6 N5D C8 C5 C 0 1 N N N -1.752 11.607 37.165 -4.357 0.065 0.077 C8 N5D 7 N5D C10 C6 C 0 1 N N N -0.546 13.749 38.972 -7.884 -0.460 -1.128 C10 N5D 8 N5D N N3 N 0 1 N N N -5.313 12.492 30.909 3.563 1.251 -0.453 N N5D 9 N5D C C7 C 0 1 N N N -4.115 14.385 26.513 6.752 -2.498 0.341 C N5D 10 N5D O O1 O 0 1 N N N -3.242 11.643 31.640 2.293 -0.387 0.346 O N5D 11 N5D C1 C8 C 0 1 Y N N -4.280 13.799 27.811 6.100 -1.187 -0.016 C1 N5D 12 N5D C11 C9 C 0 1 N N N -0.905 13.046 40.256 -7.727 -1.429 0.045 C11 N5D 13 N5D C12 C10 C 0 1 Y N N -3.337 11.142 34.683 -1.171 1.651 0.213 C12 N5D 14 N5D C2 C11 C 0 1 Y N N -5.353 13.593 28.675 4.788 -0.879 0.098 C2 N5D 15 N5D C3 C12 C 0 1 Y N N -4.771 12.919 29.739 4.709 0.461 -0.366 C3 N5D 16 N5D C9 C13 C 0 1 N N N -1.923 13.088 39.115 -6.488 -0.864 -0.652 C9 N5D 17 N5D N2 N4 N 0 1 Y N N -4.383 9.586 36.072 -1.496 -0.413 0.994 N2 N5D 18 N5D N4 N5 N 0 1 N N N -2.153 11.846 38.462 -5.702 0.138 0.072 N4 N5D 19 N5D N5 N6 N 0 1 Y N N -3.416 12.729 29.484 5.926 0.805 -0.696 N5 N5D 20 N5D O1 O2 O 0 1 N N N -1.233 12.467 36.469 -3.796 -0.831 -0.517 O1 N5D 21 N5D O2 O3 O 0 1 Y N N -3.121 13.283 28.304 6.709 -0.096 -0.502 O2 N5D 22 N5D H1 H1 H 0 1 N N N -6.120 11.760 33.101 1.324 2.425 -0.487 H1 N5D 23 N5D H2 H2 H 0 1 N N N -6.226 9.492 34.934 0.525 -1.070 0.866 H2 N5D 24 N5D H3 H3 H 0 1 N N N -2.202 9.503 37.456 -3.819 1.076 1.878 H3 N5D 25 N5D H4 H4 H 0 1 N N N -1.197 9.855 36.009 -3.758 2.086 0.413 H4 N5D 26 N5D H5 H5 H 0 1 N N N 0.206 13.312 38.298 -8.231 -0.869 -2.077 H5 N5D 27 N5D H6 H6 H 0 1 N N N -0.463 14.846 38.951 -8.219 0.553 -0.903 H6 N5D 28 N5D H7 H7 H 0 1 N N N -6.286 12.623 31.096 3.624 2.160 -0.787 H7 N5D 29 N5D H8 H8 H 0 1 N N N -3.066 14.286 26.196 7.822 -2.438 0.143 H8 N5D 30 N5D H9 H9 H 0 1 N N N -4.766 13.869 25.792 6.589 -2.709 1.398 H9 N5D 31 N5D H10 H10 H 0 1 N N N -4.386 15.450 26.555 6.315 -3.296 -0.260 H10 N5D 32 N5D H11 H11 H 0 1 N N N -0.413 12.097 40.517 -7.958 -1.055 1.042 H11 N5D 33 N5D H12 H12 H 0 1 N N N -1.082 13.631 41.170 -7.970 -2.477 -0.132 H12 N5D 34 N5D H13 H13 H 0 1 N N N -2.592 11.817 34.288 -1.330 2.667 -0.116 H13 N5D 35 N5D H14 H14 H 0 1 N N N -6.385 13.886 28.548 3.986 -1.507 0.458 H14 N5D 36 N5D H15 H15 H 0 1 N N N -2.775 13.771 39.251 -5.915 -1.540 -1.288 H15 N5D 37 N5D H16 H16 H 0 1 N N N -2.623 11.119 38.962 -6.151 0.855 0.547 H16 N5D 38 # # 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 N5D C C1 SING N N 1 N5D C1 O2 SING Y N 2 N5D C1 C2 DOUB Y N 3 N5D O2 N5 SING Y N 4 N5D C2 C3 SING Y N 5 N5D N5 C3 DOUB Y N 6 N5D C3 N SING N N 7 N5D N C4 SING N N 8 N5D O C4 DOUB N N 9 N5D C4 N1 SING N N 10 N5D N1 C5 SING N N 11 N5D C5 C12 DOUB Y N 12 N5D C5 C6 SING Y N 13 N5D C12 N3 SING Y N 14 N5D C6 N2 DOUB Y N 15 N5D N3 N2 SING Y N 16 N5D N3 C7 SING N N 17 N5D O1 C8 DOUB N N 18 N5D C7 C8 SING N N 19 N5D C8 N4 SING N N 20 N5D N4 C9 SING N N 21 N5D C10 C9 SING N N 22 N5D C10 C11 SING N N 23 N5D C9 C11 SING N N 24 N5D N1 H1 SING N N 25 N5D C6 H2 SING N N 26 N5D C7 H3 SING N N 27 N5D C7 H4 SING N N 28 N5D C10 H5 SING N N 29 N5D C10 H6 SING N N 30 N5D N H7 SING N N 31 N5D C H8 SING N N 32 N5D C H9 SING N N 33 N5D C H10 SING N N 34 N5D C11 H11 SING N N 35 N5D C11 H12 SING N N 36 N5D C12 H13 SING N N 37 N5D C2 H14 SING N N 38 N5D C9 H15 SING N N 39 N5D N4 H16 SING N N 40 # # 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 N5D SMILES ACDLabs 12.01 "N(c1cn(nc1)CC(NC2CC2)=O)C(Nc3cc(C)on3)=O" N5D InChI InChI 1.03 "InChI=1S/C13H16N6O3/c1-8-4-11(18-22-8)17-13(21)16-10-5-14-19(6-10)7-12(20)15-9-2-3-9/h4-6,9H,2-3,7H2,1H3,(H,15,20)(H2,16,17,18,21)" N5D InChIKey InChI 1.03 FKXAIMDAHQONDI-UHFFFAOYSA-N N5D SMILES_CANONICAL CACTVS 3.385 "Cc1onc(NC(=O)Nc2cnn(CC(=O)NC3CC3)c2)c1" N5D SMILES CACTVS 3.385 "Cc1onc(NC(=O)Nc2cnn(CC(=O)NC3CC3)c2)c1" N5D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)NC(=O)Nc2cnn(c2)CC(=O)NC3CC3" N5D SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(no1)NC(=O)Nc2cnn(c2)CC(=O)NC3CC3" # # 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 N5D "SYSTEMATIC NAME" ACDLabs 12.01 "N-cyclopropyl-2-(4-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}-1H-pyrazol-1-yl)acetamide" N5D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-cyclopropyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]pyrazol-1-yl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N5D "Create component" 2019-05-03 RCSB N5D "Initial release" 2019-12-18 RCSB ##