data_280 # _chem_comp.id 280 _chem_comp.name 1-methyl-1H-imidazole-5-carbaldehyde _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 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 2007-10-24 _chem_comp.pdbx_modified_date 2011-06-04 _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 110.114 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 280 _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 2rby _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 280 C1 C1 C 0 1 N N N 18.513 -2.846 5.567 1.118 2.016 -0.001 C1 280 1 280 N2 N2 N 0 1 Y N N 17.044 -2.947 5.489 0.867 0.572 -0.002 N2 280 2 280 C3 C3 C 0 1 Y N N 16.330 -3.347 6.509 1.795 -0.399 0.003 C3 280 3 280 N4 N4 N 0 1 Y N N 15.112 -3.304 6.178 1.204 -1.568 0.001 N4 280 4 280 C5 C5 C 0 1 Y N N 15.030 -2.865 4.942 -0.117 -1.406 -0.004 C5 280 5 280 C6 C6 C 0 1 Y N N 16.220 -2.678 4.504 -0.370 -0.047 -0.001 C6 280 6 280 C7 C7 C 0 1 N N N 16.722 -2.297 3.185 -1.637 0.583 0.001 C7 280 7 280 O8 O8 O 0 1 N N N 17.590 -3.064 2.858 -2.649 -0.089 0.002 O8 280 8 280 H11 H11 H 0 1 N N N 18.934 -2.821 4.551 1.184 2.374 -1.028 H11 280 9 280 H12 H12 H 0 1 N N N 18.789 -1.925 6.101 0.301 2.526 0.510 H12 280 10 280 H13 H13 H 0 1 N N N 18.912 -3.717 6.107 2.055 2.222 0.516 H13 280 11 280 H3 H3 H 0 1 N N N 16.715 -3.660 7.468 2.864 -0.241 0.007 H3 280 12 280 H5 H5 H 0 1 N N N 14.118 -2.692 4.391 -0.857 -2.193 -0.007 H5 280 13 280 H7 H7 H 0 1 N N N 16.370 -1.461 2.598 -1.704 1.661 0.001 H7 280 14 # 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 280 C1 N2 SING N N 1 280 N2 C3 SING Y N 2 280 N2 C6 SING Y N 3 280 C3 N4 DOUB Y N 4 280 N4 C5 SING Y N 5 280 C5 C6 DOUB Y N 6 280 C6 C7 SING N N 7 280 C7 O8 DOUB N N 8 280 C1 H11 SING N N 9 280 C1 H12 SING N N 10 280 C1 H13 SING N N 11 280 C3 H3 SING N N 12 280 C5 H5 SING N N 13 280 C7 H7 SING N N 14 # 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 280 SMILES ACDLabs 10.04 O=Cc1cncn1C 280 SMILES_CANONICAL CACTVS 3.341 Cn1cncc1C=O 280 SMILES CACTVS 3.341 Cn1cncc1C=O 280 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1cncc1C=O 280 SMILES "OpenEye OEToolkits" 1.5.0 Cn1cncc1C=O 280 InChI InChI 1.03 "InChI=1S/C5H6N2O/c1-7-4-6-2-5(7)3-8/h2-4H,1H3" 280 InChIKey InChI 1.03 BNYKZFOZWZMEJD-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 280 "SYSTEMATIC NAME" ACDLabs 10.04 1-methyl-1H-imidazole-5-carbaldehyde 280 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-methylimidazole-4-carbaldehyde # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 280 "Create component" 2007-10-24 RCSB 280 "Modify aromatic_flag" 2011-06-04 RCSB 280 "Modify descriptor" 2011-06-04 RCSB #