data_ARN # _chem_comp.id ARN _chem_comp.name 1-IMINO-5-PENTANONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H9 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-09-22 _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 99.131 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ARN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2F58 _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 ARN N N N 0 1 N N N 75.178 78.664 -24.760 -0.181 -0.372 3.454 N ARN 1 ARN C1 C1 C 0 1 N N N 75.775 79.515 -24.048 -0.239 0.432 2.461 C1 ARN 2 ARN C2 C2 C 0 1 N N N 76.963 79.098 -23.186 0.618 0.193 1.246 C2 ARN 3 ARN C3 C3 C 0 1 N N N 77.542 80.218 -22.378 -0.275 0.011 0.018 C3 ARN 4 ARN CA CA C 0 1 N N N 78.971 79.935 -21.955 0.595 -0.231 -1.216 CA ARN 5 ARN C C C 0 1 N N N 79.090 78.778 -21.009 -0.285 -0.409 -2.425 C ARN 6 ARN O O O 0 1 N N N 78.280 78.625 -20.097 -0.183 0.344 -3.363 O ARN 7 ARN HN1 1HN H 0 1 N N N 74.339 78.738 -24.183 -0.733 -0.218 4.236 HN1 ARN 8 ARN H11 1H1 H 0 1 N N N 75.311 80.509 -24.165 -0.903 1.283 2.494 H11 ARN 9 ARN H21 1H2 H 0 1 N N N 76.690 78.238 -22.529 1.277 1.047 1.092 H21 ARN 10 ARN H22 2H2 H 0 1 N N N 77.750 78.614 -23.809 1.217 -0.705 1.395 H22 ARN 11 ARN H31 1H3 H 0 1 N N N 77.465 81.189 -22.920 -0.934 -0.842 0.171 H31 ARN 12 ARN H32 2H3 H 0 1 N N N 76.899 80.456 -21.498 -0.874 0.910 -0.131 H32 ARN 13 ARN HCA1 1HCA H 0 0 N N N 79.626 79.788 -22.845 1.254 0.623 -1.369 HCA1 ARN 14 ARN HCA2 2HCA H 0 0 N N N 79.445 80.848 -21.526 1.194 -1.129 -1.066 HCA2 ARN 15 ARN HC1 1HC H 0 1 N N N 79.838 77.968 -20.981 -1.007 -1.212 -2.453 HC1 ARN 16 # 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 ARN N C1 DOUB N N 1 ARN N HN1 SING N N 2 ARN C1 C2 SING N N 3 ARN C1 H11 SING N N 4 ARN C2 C3 SING N N 5 ARN C2 H21 SING N N 6 ARN C2 H22 SING N N 7 ARN C3 CA SING N N 8 ARN C3 H31 SING N N 9 ARN C3 H32 SING N N 10 ARN CA C SING N N 11 ARN CA HCA1 SING N N 12 ARN CA HCA2 SING N N 13 ARN C O DOUB N N 14 ARN C HC1 SING N N 15 # 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 ARN SMILES ACDLabs 10.04 "O=CCCCC=[N@H]" ARN SMILES_CANONICAL CACTVS 3.341 N=CCCCC=O ARN SMILES CACTVS 3.341 N=CCCCC=O ARN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC=N)CC=O" ARN SMILES "OpenEye OEToolkits" 1.5.0 "C(CC=N)CC=O" ARN InChI InChI 1.03 InChI=1S/C5H9NO/c6-4-2-1-3-5-7/h4-6H,1-3H2 ARN InChIKey InChI 1.03 UWHJGSVKWBLVLI-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 ARN "SYSTEMATIC NAME" ACDLabs 10.04 "(5E)-5-iminopentanal" ARN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-iminopentanal # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ARN "Create component" 1999-09-22 RCSB ARN "Modify descriptor" 2011-06-04 RCSB #