data_ROP # _chem_comp.id ROP _chem_comp.name PROPIONAMIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H7 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-03-23 _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 73.094 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ROP _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 1I8N _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 ROP CA CA C 0 1 N N N 66.235 -11.817 129.898 -0.046 0.000 1.977 CA ROP 1 ROP CB CB C 0 1 N N N 66.422 -10.659 128.905 0.833 0.000 0.726 CB ROP 2 ROP CG CG C 0 1 N N N 66.557 -11.139 127.444 -0.038 0.000 -0.502 CG ROP 3 ROP OD1 OD1 O 0 1 N N N 65.815 -11.997 126.976 -1.246 0.000 -0.388 OD1 ROP 4 ROP ND2 ND2 N 0 1 N N N 67.488 -10.565 126.731 0.522 0.000 -1.727 ND2 ROP 5 ROP HCA1 1HCA H 0 0 N N N 66.137 -11.470 130.953 0.584 0.000 2.866 HCA1 ROP 6 ROP HCA2 2HCA H 0 0 N N N 65.369 -12.457 129.606 -0.676 0.890 1.979 HCA2 ROP 7 ROP HCA3 3HCA H 0 0 N N N 67.055 -12.565 129.797 -0.676 -0.890 1.979 HCA3 ROP 8 ROP HCB1 1HCB H 0 0 N N N 65.601 -9.910 129.005 1.463 0.890 0.725 HCB1 ROP 9 ROP HCB2 2HCB H 0 0 N N N 67.287 -10.019 129.196 1.463 -0.890 0.725 HCB2 ROP 10 ROP HND1 1HND H 0 0 N N N 68.104 -9.851 127.120 -0.039 0.000 -2.518 HND1 ROP 11 ROP HND2 2HND H 0 0 N N N 67.577 -10.882 125.765 1.488 0.000 -1.818 HND2 ROP 12 # 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 ROP CA CB SING N N 1 ROP CA HCA1 SING N N 2 ROP CA HCA2 SING N N 3 ROP CA HCA3 SING N N 4 ROP CB CG SING N N 5 ROP CB HCB1 SING N N 6 ROP CB HCB2 SING N N 7 ROP CG OD1 DOUB N N 8 ROP CG ND2 SING N N 9 ROP ND2 HND1 SING N N 10 ROP ND2 HND2 SING N N 11 # 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 ROP SMILES ACDLabs 10.04 "O=C(N)CC" ROP SMILES_CANONICAL CACTVS 3.341 "CCC(N)=O" ROP SMILES CACTVS 3.341 "CCC(N)=O" ROP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCC(=O)N" ROP SMILES "OpenEye OEToolkits" 1.5.0 "CCC(=O)N" ROP InChI InChI 1.03 "InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)" ROP InChIKey InChI 1.03 QLNJFJADRCOGBJ-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 ROP "SYSTEMATIC NAME" ACDLabs 10.04 propanamide ROP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 propanamide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ROP "Create component" 2001-03-23 RCSB ROP "Modify descriptor" 2011-06-04 RCSB #