data_8S7 # _chem_comp.id 8S7 _chem_comp.name "N-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-03 _chem_comp.pdbx_modified_date 2017-03-10 _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 166.177 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8S7 _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 5PO0 _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 8S7 N1 N1 N 0 1 N N N -5.742 10.819 -0.841 0.437 0.864 -0.205 N1 8S7 1 8S7 C4 C1 C 0 1 Y N N -6.922 10.851 -0.104 -0.850 0.359 -0.088 C4 8S7 2 8S7 C5 C2 C 0 1 N N N -5.227 11.834 -1.581 1.492 0.026 -0.194 C5 8S7 3 8S7 C6 C3 C 0 1 N N N -3.866 11.592 -2.119 2.891 0.574 -0.321 C6 8S7 4 8S7 C7 C4 C 0 1 N N N -3.222 12.792 -2.756 4.047 -0.428 -0.299 C7 8S7 5 8S7 C8 C5 C 0 1 N N N -3.890 11.783 -3.613 3.799 0.482 0.906 C8 8S7 6 8S7 C1 C6 C 0 1 N N N -10.027 12.183 1.337 -4.502 0.324 0.120 C1 8S7 7 8S7 C2 C7 C 0 1 Y N N -8.840 11.397 0.899 -3.015 0.091 0.055 C2 8S7 8 8S7 C3 C8 C 0 1 Y N N -7.814 11.851 0.057 -2.014 1.074 -0.088 C3 8S7 9 8S7 O1 O1 O 0 1 N N N -5.852 12.875 -1.764 1.317 -1.169 -0.082 O1 8S7 10 8S7 O2 O2 O 0 1 Y N N -7.352 9.798 0.611 -1.202 -0.930 0.041 O2 8S7 11 8S7 N2 N2 N 0 1 Y N N -8.576 10.169 1.235 -2.401 -1.057 0.120 N2 8S7 12 8S7 H1 H1 H 0 1 N N N -5.223 9.965 -0.824 0.576 1.819 -0.299 H1 8S7 13 8S7 H2 H2 H 0 1 N N N -3.234 10.804 -1.684 2.996 1.451 -0.960 H2 8S7 14 8S7 H3 H3 H 0 1 N N N -2.126 12.884 -2.769 3.796 -1.483 -0.194 H3 8S7 15 8S7 H4 H4 H 0 1 N N N -3.672 13.788 -2.629 4.912 -0.210 -0.925 H4 8S7 16 8S7 H5 H5 H 0 1 N N N -4.834 12.032 -4.119 4.503 1.298 1.074 H5 8S7 17 8S7 H6 H6 H 0 1 N N N -3.288 11.128 -4.260 3.386 0.025 1.806 H6 8S7 18 8S7 H7 H7 H 0 1 N N N -10.655 11.564 1.995 -4.802 0.469 1.158 H7 8S7 19 8S7 H8 H8 H 0 1 N N N -9.693 13.077 1.884 -4.757 1.211 -0.459 H8 8S7 20 8S7 H9 H9 H 0 1 N N N -10.610 12.489 0.456 -5.023 -0.541 -0.291 H9 8S7 21 8S7 H10 H10 H 0 1 N N N -7.749 12.833 -0.387 -2.138 2.143 -0.176 H10 8S7 22 # 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 8S7 C8 C7 SING N N 1 8S7 C8 C6 SING N N 2 8S7 C7 C6 SING N N 3 8S7 C6 C5 SING N N 4 8S7 O1 C5 DOUB N N 5 8S7 C5 N1 SING N N 6 8S7 N1 C4 SING N N 7 8S7 C4 C3 DOUB Y N 8 8S7 C4 O2 SING Y N 9 8S7 C3 C2 SING Y N 10 8S7 O2 N2 SING Y N 11 8S7 C2 N2 DOUB Y N 12 8S7 C2 C1 SING N N 13 8S7 N1 H1 SING N N 14 8S7 C6 H2 SING N N 15 8S7 C7 H3 SING N N 16 8S7 C7 H4 SING N N 17 8S7 C8 H5 SING N N 18 8S7 C8 H6 SING N N 19 8S7 C1 H7 SING N N 20 8S7 C1 H8 SING N N 21 8S7 C1 H9 SING N N 22 8S7 C3 H10 SING N N 23 # 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 8S7 SMILES ACDLabs 12.01 "N(c1cc(C)no1)C(C2CC2)=O" 8S7 InChI InChI 1.03 "InChI=1S/C8H10N2O2/c1-5-4-7(12-10-5)9-8(11)6-2-3-6/h4,6H,2-3H2,1H3,(H,9,11)" 8S7 InChIKey InChI 1.03 ICIVRYAXFYPMRV-UHFFFAOYSA-N 8S7 SMILES_CANONICAL CACTVS 3.385 "Cc1cc(NC(=O)C2CC2)on1" 8S7 SMILES CACTVS 3.385 "Cc1cc(NC(=O)C2CC2)on1" 8S7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(on1)NC(=O)C2CC2" 8S7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(on1)NC(=O)C2CC2" # 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 8S7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarboxamide" 8S7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3-methyl-1,2-oxazol-5-yl)cyclopropanecarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8S7 "Create component" 2017-03-03 RCSB 8S7 "Initial release" 2017-03-15 RCSB #