data_MF8 # _chem_comp.id MF8 _chem_comp.name Metformin _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H11 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N,N-Dimethylimidodicarbonimidic diamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-25 _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 129.164 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MF8 _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 5G5J _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 MF8 N08 N08 N 0 1 N N N 19.380 -17.490 12.219 -2.881 -1.020 0.097 N08 MF8 1 MF8 C07 C07 C 0 1 N N N 19.516 -18.474 11.432 -1.888 -0.185 -0.018 C07 MF8 2 MF8 N06 N06 N 0 1 N N N 20.012 -18.275 10.198 -0.589 -0.646 0.042 N06 MF8 3 MF8 N09 N09 N 0 1 N N N 19.199 -19.706 11.857 -2.134 1.155 -0.201 N09 MF8 4 MF8 C01 C01 C 0 1 N N N 20.037 -19.617 7.036 2.020 -1.646 -0.102 C01 MF8 5 MF8 N02 N02 N 0 1 N N N 19.329 -19.499 8.311 1.755 -0.208 -0.009 N02 MF8 6 MF8 N05 N05 N 0 1 N N N 18.666 -17.352 8.668 0.225 1.527 0.144 N05 MF8 7 MF8 C04 C04 C 0 1 N N N 19.313 -18.367 9.055 0.461 0.249 0.060 C04 MF8 8 MF8 C03 C03 C 0 1 N N N 18.646 -20.731 8.702 2.870 0.743 0.010 C03 MF8 9 MF8 H08 H08 H 0 1 N N N 19.677 -16.632 11.800 -2.707 -1.968 0.204 H08 MF8 10 MF8 H091 H091 H 0 0 N N N 19.331 -20.492 11.253 -2.900 1.570 0.225 H091 MF8 11 MF8 H092 H092 H 0 0 N N N 18.831 -19.838 12.777 -1.541 1.686 -0.755 H092 MF8 12 MF8 H06 H06 H 0 1 N N N 20.981 -18.039 10.126 -0.413 -1.600 0.072 H06 MF8 13 MF8 H05 H05 H 0 1 N N N 18.207 -17.511 7.794 0.963 2.157 0.156 H05 MF8 14 MF8 H031 H031 H 0 0 N N N 18.810 -21.501 7.934 3.112 1.039 -1.010 H031 MF8 15 MF8 H032 H032 H 0 0 N N N 19.046 -21.082 9.664 2.586 1.623 0.587 H032 MF8 16 MF8 H033 H033 H 0 0 N N N 17.568 -20.537 8.802 3.740 0.273 0.469 H033 MF8 17 MF8 H011 H011 H 0 0 N N N 19.897 -20.630 6.631 2.120 -2.063 0.900 H011 MF8 18 MF8 H012 H012 H 0 0 N N N 19.637 -18.880 6.325 1.194 -2.135 -0.619 H012 MF8 19 MF8 H013 H013 H 0 0 N N N 21.109 -19.430 7.194 2.944 -1.810 -0.657 H013 MF8 20 # # 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 MF8 N08 C07 DOUB N N 1 MF8 C07 N09 SING N N 2 MF8 C07 N06 SING N N 3 MF8 N06 C04 SING N N 4 MF8 C04 N05 DOUB N N 5 MF8 C04 N02 SING N N 6 MF8 N02 C03 SING N N 7 MF8 N02 C01 SING N N 8 MF8 N08 H08 SING N N 9 MF8 N09 H091 SING N N 10 MF8 N09 H092 SING N N 11 MF8 N06 H06 SING N N 12 MF8 N05 H05 SING N N 13 MF8 C03 H031 SING N N 14 MF8 C03 H032 SING N N 15 MF8 C03 H033 SING N N 16 MF8 C01 H011 SING N N 17 MF8 C01 H012 SING N N 18 MF8 C01 H013 SING N N 19 # # 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 MF8 InChI InChI 1.03 "InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)" MF8 InChIKey InChI 1.03 XZWYZXLIPXDOLR-UHFFFAOYSA-N MF8 SMILES_CANONICAL CACTVS 3.385 "CN(C)C(=N)NC(N)=N" MF8 SMILES CACTVS 3.385 "CN(C)C(=N)NC(N)=N" MF8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/N)\N/C(=N\[H])/N(C)C" MF8 SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)C(=N)NC(=N)N" # _pdbx_chem_comp_identifier.comp_id MF8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "3-carbamimidoyl-1,1-dimethyl-guanidine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MF8 "Create component" 2016-05-25 EBI MF8 "Initial release" 2017-06-07 RCSB MF8 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MF8 _pdbx_chem_comp_synonyms.name "N,N-Dimethylimidodicarbonimidic diamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##