data_NXH # _chem_comp.id NXH _chem_comp.name 1-propan-2-yl-3-pyridin-4-yl-urea _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-02 _chem_comp.pdbx_modified_date 2020-01-10 _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 179.219 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NXH _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 6TTQ _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 NXH C1 C1 C 0 1 N N N 43.697 52.939 79.280 -3.586 -0.375 1.470 C1 NXH 1 NXH C2 C2 C 0 1 N N N 43.667 51.900 80.399 -3.291 -0.300 -0.030 C2 NXH 2 NXH C3 C3 C 0 1 N N N 44.829 50.918 80.315 -4.517 0.246 -0.764 C3 NXH 3 NXH N4 N1 N 0 1 N N N 43.646 52.551 81.704 -2.149 0.587 -0.259 N4 NXH 4 NXH C5 C4 C 0 1 N N N 42.536 52.559 82.482 -0.893 0.107 -0.168 C5 NXH 5 NXH C8 C5 C 0 1 Y N N 42.073 53.638 84.701 1.458 0.452 -0.189 C8 NXH 6 NXH C10 C6 C 0 1 Y N N 40.103 54.789 85.412 3.089 -1.292 -0.301 C10 NXH 7 NXH C12 C7 C 0 1 Y N N 42.006 54.973 86.679 3.728 0.783 0.482 C12 NXH 8 NXH C13 C8 C 0 1 Y N N 42.714 54.157 85.818 2.456 1.288 0.309 C13 NXH 9 NXH O6 O1 O 0 1 N N N 41.400 52.364 82.035 -0.708 -1.063 0.105 O6 NXH 10 NXH N7 N2 N 0 1 N N N 42.792 52.801 83.812 0.158 0.924 -0.379 N7 NXH 11 NXH C9 C9 C 0 1 Y N N 40.737 53.966 84.502 1.792 -0.866 -0.498 C9 NXH 12 NXH N11 N3 N 0 1 Y N N 40.721 55.288 86.487 4.007 -0.470 0.172 N11 NXH 13 NXH H1 H1 H 0 1 N N N 42.840 53.620 79.388 -3.819 0.621 1.844 H1 NXH 14 NXH H2 H2 H 0 1 N N N 44.632 53.515 79.340 -4.436 -1.036 1.640 H2 NXH 15 NXH H3 H3 H 0 1 N N N 43.641 52.431 78.306 -2.712 -0.765 1.992 H3 NXH 16 NXH H4 H4 H 0 1 N N N 42.738 51.322 80.287 -3.058 -1.297 -0.405 H4 NXH 17 NXH H5 H5 H 0 1 N N N 44.759 50.195 81.141 -4.751 1.243 -0.389 H5 NXH 18 NXH H6 H6 H 0 1 N N N 44.788 50.383 79.355 -4.307 0.300 -1.832 H6 NXH 19 NXH H7 H7 H 0 1 N N N 45.779 51.467 80.388 -5.367 -0.414 -0.593 H7 NXH 20 NXH H8 H8 H 0 1 N N N 44.474 53.004 82.034 -2.296 1.521 -0.477 H8 NXH 21 NXH H9 H9 H 0 1 N N N 39.065 55.040 85.248 3.358 -2.309 -0.542 H9 NXH 22 NXH H10 H10 H 0 1 N N N 42.512 55.374 87.545 4.508 1.423 0.867 H10 NXH 23 NXH H11 H11 H 0 1 N N N 43.751 53.926 86.011 2.237 2.316 0.555 H11 NXH 24 NXH H12 H12 H 0 1 N N N 43.583 52.328 84.199 0.011 1.840 -0.663 H12 NXH 25 NXH H13 H13 H 0 1 N N N 40.201 53.582 83.646 1.046 -1.544 -0.885 H13 NXH 26 # # 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 NXH C1 C2 SING N N 1 NXH C3 C2 SING N N 2 NXH C2 N4 SING N N 3 NXH N4 C5 SING N N 4 NXH O6 C5 DOUB N N 5 NXH C5 N7 SING N N 6 NXH N7 C8 SING N N 7 NXH C9 C8 DOUB Y N 8 NXH C9 C10 SING Y N 9 NXH C8 C13 SING Y N 10 NXH C10 N11 DOUB Y N 11 NXH C13 C12 DOUB Y N 12 NXH N11 C12 SING Y N 13 NXH C1 H1 SING N N 14 NXH C1 H2 SING N N 15 NXH C1 H3 SING N N 16 NXH C2 H4 SING N N 17 NXH C3 H5 SING N N 18 NXH C3 H6 SING N N 19 NXH C3 H7 SING N N 20 NXH N4 H8 SING N N 21 NXH C10 H9 SING N N 22 NXH C12 H10 SING N N 23 NXH C13 H11 SING N N 24 NXH N7 H12 SING N N 25 NXH C9 H13 SING N N 26 # # 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 NXH InChI InChI 1.03 "InChI=1S/C9H13N3O/c1-7(2)11-9(13)12-8-3-5-10-6-4-8/h3-7H,1-2H3,(H2,10,11,12,13)" NXH InChIKey InChI 1.03 JBFXVNVPMKLJIS-UHFFFAOYSA-N NXH SMILES_CANONICAL CACTVS 3.385 "CC(C)NC(=O)Nc1ccncc1" NXH SMILES CACTVS 3.385 "CC(C)NC(=O)Nc1ccncc1" NXH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)NC(=O)Nc1ccncc1" NXH SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)NC(=O)Nc1ccncc1" # _pdbx_chem_comp_identifier.comp_id NXH _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 1-propan-2-yl-3-pyridin-4-yl-urea # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NXH "Create component" 2020-01-02 PDBE NXH "Initial release" 2020-01-15 RCSB ##