data_M3I # _chem_comp.id M3I _chem_comp.name 5-methyl-1,2-oxazol-3-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H6 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-01 _chem_comp.pdbx_modified_date 2012-03-16 _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 98.103 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M3I _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 3RCI _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 M3I CAA CAA C 0 1 N N N 8.367 20.945 18.422 2.545 0.509 0.000 CAA M3I 1 M3I NAB NAB N 0 1 N N N 3.522 21.657 18.794 -2.437 0.502 0.000 NAB M3I 2 M3I CAC CAC C 0 1 Y N N 5.868 21.603 18.334 0.032 0.980 0.000 CAC M3I 3 M3I NAD NAD N 0 1 Y N N 5.014 20.165 19.801 -0.631 -1.100 -0.000 NAD M3I 4 M3I OAE OAE O 0 1 Y N N 6.417 19.987 19.706 0.578 -1.109 -0.000 OAE M3I 5 M3I CAF CAF C 0 1 Y N N 4.758 21.166 18.973 -1.100 0.121 -0.000 CAF M3I 6 M3I CAG CAG C 0 1 Y N N 6.885 20.871 18.803 1.085 0.133 0.000 CAG M3I 7 M3I HAA HAA H 0 1 N N N 8.930 20.190 18.990 2.896 0.600 1.028 HAA M3I 8 M3I HAAA HAAA H 0 0 N N N 8.479 20.752 17.345 3.119 -0.262 -0.514 HAAA M3I 9 M3I HAAB HAAB H 0 0 N N N 8.756 21.946 18.658 2.674 1.462 -0.514 HAAB M3I 10 M3I HNAB HNAB H 0 0 N N N 2.876 21.154 19.369 -2.674 1.443 0.001 HNAB M3I 11 M3I HNAA HNAA H 0 0 N N N 3.508 22.625 19.046 -3.134 -0.173 0.000 HNAA M3I 12 M3I HAC HAC H 0 1 N N N 5.922 22.387 17.593 0.047 2.060 -0.004 HAC M3I 13 # 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 M3I CAA CAG SING N N 1 M3I CAA HAA SING N N 2 M3I CAA HAAA SING N N 3 M3I CAA HAAB SING N N 4 M3I NAB CAF SING N N 5 M3I NAB HNAB SING N N 6 M3I NAB HNAA SING N N 7 M3I CAC CAG DOUB Y N 8 M3I CAC CAF SING Y N 9 M3I CAC HAC SING N N 10 M3I CAF NAD DOUB Y N 11 M3I OAE NAD SING Y N 12 M3I CAG OAE SING Y N 13 # 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 M3I SMILES ACDLabs 12.01 "n1oc(cc1N)C" M3I SMILES_CANONICAL CACTVS 3.370 "Cc1onc(N)c1" M3I SMILES CACTVS 3.370 "Cc1onc(N)c1" M3I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(no1)N" M3I SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(no1)N" M3I InChI InChI 1.03 "InChI=1S/C4H6N2O/c1-3-2-4(5)6-7-3/h2H,1H3,(H2,5,6)" M3I InChIKey InChI 1.03 FKPXGNGUVSHWQQ-UHFFFAOYSA-N # 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 M3I "SYSTEMATIC NAME" ACDLabs 12.01 5-methyl-1,2-oxazol-3-amine M3I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 5-methyl-1,2-oxazol-3-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M3I "Create component" 2011-04-01 RCSB M3I "Modify descriptor" 2011-06-04 RCSB #