data_GM1 # _chem_comp.id GM1 _chem_comp.name AMINOMETHYLAMIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C2 H6 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GLYCINAMID _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 74.082 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GM1 _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 1JAO _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 GM1 C1 C1 C 0 1 N N N 32.172 58.343 45.357 -0.040 -0.005 -0.518 C1 GM1 1 GM1 N1 N1 N 0 1 N N N 32.163 57.038 45.644 0.556 0.018 -1.726 N1 GM1 2 GM1 O1 O1 O 0 1 N N N 32.781 58.798 44.383 -1.251 -0.021 -0.440 O1 GM1 3 GM1 C2 C2 C 0 1 N N N 30.950 59.092 45.827 0.795 -0.012 0.735 C2 GM1 4 GM1 N2 N2 N 0 1 N N N 30.888 59.478 47.217 -0.085 -0.039 1.911 N2 GM1 5 GM1 HN11 1HN1 H 0 0 N N N 31.389 56.631 46.151 0.018 0.022 -2.533 HN11 GM1 6 GM1 HN12 2HN1 H 0 0 N N N 32.968 56.545 45.298 1.524 0.030 -1.788 HN12 GM1 7 GM1 H21 1H2 H 0 1 N N N 30.806 59.995 45.189 1.413 0.884 0.765 H21 GM1 8 GM1 H22 2H2 H 0 1 N N N 30.038 58.504 45.569 1.435 -0.894 0.740 H22 GM1 9 GM1 HN21 1HN2 H 0 0 N N N 31.177 60.375 47.487 0.514 -0.042 2.722 HN21 GM1 10 GM1 HN22 2HN2 H 0 0 N N N 31.722 60.015 47.452 -0.581 0.839 1.921 HN22 GM1 11 # # 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 GM1 C1 N1 SING N N 1 GM1 C1 O1 DOUB N N 2 GM1 C1 C2 SING N N 3 GM1 N1 HN11 SING N N 4 GM1 N1 HN12 SING N N 5 GM1 C2 N2 SING N N 6 GM1 C2 H21 SING N N 7 GM1 C2 H22 SING N N 8 GM1 N2 HN21 SING N N 9 GM1 N2 HN22 SING N N 10 # # 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 GM1 SMILES ACDLabs 10.04 "O=C(N)CN" GM1 SMILES_CANONICAL CACTVS 3.341 "NCC(N)=O" GM1 SMILES CACTVS 3.341 "NCC(N)=O" GM1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)N)N" GM1 SMILES "OpenEye OEToolkits" 1.5.0 "C(C(=O)N)N" GM1 InChI InChI 1.03 "InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)" GM1 InChIKey InChI 1.03 BEBCJVAWIBVWNZ-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 GM1 "SYSTEMATIC NAME" ACDLabs 10.04 glycinamide GM1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-aminoethanamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GM1 "Create component" 1999-07-08 RCSB GM1 "Modify descriptor" 2011-06-04 RCSB GM1 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GM1 _pdbx_chem_comp_synonyms.name GLYCINAMID _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##