data_P6W # _chem_comp.id P6W _chem_comp.name pentanediamide _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Glutaramide _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-16 _chem_comp.pdbx_modified_date 2020-06-17 _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 130.145 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P6W _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 6YPA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 P6W C01 C1 C 0 1 N N N -22.963 29.142 -25.087 0.000 0.057 -0.000 C01 P6W 1 P6W C02 C2 C 0 1 N N N -21.978 28.032 -25.420 -1.249 -0.826 0.000 C02 P6W 2 P6W C03 C3 C 0 1 N N N -20.535 28.399 -25.078 -2.480 0.044 0.000 C03 P6W 3 P6W C06 C4 C 0 1 N N N -23.023 30.082 -26.293 1.249 -0.826 -0.000 C06 P6W 4 P6W C07 C5 C 0 1 N N N -23.948 29.508 -27.340 2.480 0.044 -0.000 C07 P6W 5 P6W N05 N1 N 0 1 N N N -19.685 27.280 -24.818 -3.704 -0.520 0.000 N05 P6W 6 P6W N09 N2 N 0 1 N N N -23.867 29.995 -28.700 3.704 -0.520 -0.000 N09 P6W 7 P6W O04 O1 O 0 1 N N N -20.091 29.517 -25.011 -2.368 1.252 0.000 O04 P6W 8 P6W O08 O2 O 0 1 N N N -24.711 28.620 -27.085 2.368 1.252 0.000 O08 P6W 9 P6W H1 H1 H 0 1 N N N -22.621 29.693 -24.198 -0.000 0.687 -0.890 H1 P6W 10 P6W H2 H2 H 0 1 N N N -23.958 28.715 -24.894 0.000 0.687 0.890 H2 P6W 11 P6W H3 H3 H 0 1 N N N -22.256 27.133 -24.851 -1.249 -1.455 -0.890 H3 P6W 12 P6W H4 H4 H 0 1 N N N -22.040 27.818 -26.497 -1.249 -1.455 0.890 H4 P6W 13 P6W H5 H5 H 0 1 N N N -22.015 30.196 -26.718 1.249 -1.455 0.890 H5 P6W 14 P6W H6 H6 H 0 1 N N N -23.399 31.065 -25.972 1.249 -1.455 -0.890 H6 P6W 15 P6W H7 H7 H 0 1 N N N -18.724 27.426 -24.581 -3.793 -1.486 0.000 H7 P6W 16 P6W H8 H8 H 0 1 N N N -20.051 26.351 -24.873 -4.496 0.040 0.000 H8 P6W 17 P6W H9 H9 H 0 1 N N N -24.443 29.591 -29.411 4.496 0.040 -0.000 H9 P6W 18 P6W H10 H10 H 0 1 N N N -23.235 30.736 -28.929 3.793 -1.486 -0.000 H10 P6W 19 # # 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 P6W N09 C07 SING N N 1 P6W C07 O08 DOUB N N 2 P6W C07 C06 SING N N 3 P6W C06 C01 SING N N 4 P6W C02 C01 SING N N 5 P6W C02 C03 SING N N 6 P6W C03 O04 DOUB N N 7 P6W C03 N05 SING N N 8 P6W C01 H1 SING N N 9 P6W C01 H2 SING N N 10 P6W C02 H3 SING N N 11 P6W C02 H4 SING N N 12 P6W C06 H5 SING N N 13 P6W C06 H6 SING N N 14 P6W N05 H7 SING N N 15 P6W N05 H8 SING N N 16 P6W N09 H9 SING N N 17 P6W N09 H10 SING N N 18 # # 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 P6W InChI InChI 1.03 "InChI=1S/C5H10N2O2/c6-4(8)2-1-3-5(7)9/h1-3H2,(H2,6,8)(H2,7,9)" P6W InChIKey InChI 1.03 RCCYSVYHULFYHE-UHFFFAOYSA-N P6W SMILES_CANONICAL CACTVS 3.385 "NC(=O)CCCC(N)=O" P6W SMILES CACTVS 3.385 "NC(=O)CCCC(N)=O" P6W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CC(=O)N)CC(=O)N" P6W SMILES "OpenEye OEToolkits" 2.0.7 "C(CC(=O)N)CC(=O)N" # _pdbx_chem_comp_identifier.comp_id P6W _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier pentanediamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P6W "Create component" 2020-04-16 PDBE P6W "Initial release" 2020-06-03 RCSB P6W "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id P6W _pdbx_chem_comp_synonyms.name Glutaramide _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##