data_M44 # _chem_comp.id M44 _chem_comp.name ;N,N'-bis(1-methylethyl)phosphorodiamidic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H17 N2 O2 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-18 _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 180.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M44 _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 3L7G _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 M44 P P P 0 1 N N N 17.256 32.475 7.609 0.000 0.031 -0.179 P M44 1 M44 C1 C1 C 0 1 N N N 15.132 33.147 6.234 -2.596 0.082 -0.031 C1 M44 2 M44 N1 N1 N 0 1 N N N 16.049 32.045 6.506 -1.374 0.309 0.752 N1 M44 3 M44 O1 O1 O 0 1 N N N 17.030 31.701 8.859 0.004 1.029 -1.442 O1 M44 4 M44 C2 C2 C 0 1 N N N 13.943 32.973 7.162 -3.093 -1.346 0.203 C2 M44 5 M44 N2 N2 N 0 1 N N N 18.799 32.135 6.992 1.374 0.302 0.754 N2 M44 6 M44 O2 O2 O 0 1 N N N 17.185 33.943 7.907 -0.003 -1.370 -0.657 O2 M44 7 M44 C3 C3 C 0 1 N N N 14.667 33.099 4.791 -3.674 1.076 0.405 C3 M44 8 M44 C4 C4 C 0 1 N N N 19.128 32.940 5.820 2.596 0.068 -0.028 C4 M44 9 M44 C5 C5 C 0 1 N N N 18.916 32.104 4.563 3.679 1.057 0.410 C5 M44 10 M44 C6 C6 C 0 1 N N N 20.583 33.370 5.905 3.086 -1.362 0.208 C6 M44 11 M44 H1 H1 H 0 1 N N N 15.627 34.115 6.399 -2.379 0.222 -1.090 H1 M44 12 M44 HN1 HN1 H 0 1 N N N 16.484 31.774 5.648 -1.367 -0.260 1.585 HN1 M44 13 M44 HO1 HO1 H 0 1 N N N 16.888 32.301 9.582 0.006 1.966 -1.203 HO1 M44 14 M44 H2 H2 H 0 1 N N N 14.285 33.008 8.207 -4.000 -1.515 -0.378 H2 M44 15 M44 H2A H2A H 0 1 N N N 13.219 33.782 6.985 -2.325 -2.054 -0.108 H2A M44 16 M44 H2B H2B H 0 1 N N N 13.464 32.002 6.966 -3.310 -1.486 1.262 H2B M44 17 M44 HN2 HN2 H 0 1 N N N 19.473 32.326 7.705 1.368 1.232 1.145 HN2 M44 18 M44 H3 H3 H 0 1 N N N 13.977 33.934 4.600 -3.319 2.093 0.238 H3 M44 19 M44 H3A H3A H 0 1 N N N 15.537 33.182 4.123 -4.580 0.907 -0.176 H3A M44 20 M44 H3B H3B H 0 1 N N N 14.150 32.146 4.604 -3.890 0.936 1.464 H3B M44 21 M44 H4 H4 H 0 1 N N N 18.482 33.830 5.783 2.382 0.209 -1.087 H4 M44 22 M44 H5 H5 H 0 1 N N N 19.163 32.706 3.676 3.893 0.916 1.469 H5 M44 23 M44 H5A H5A H 0 1 N N N 19.567 31.218 4.598 4.585 0.883 -0.170 H5A M44 24 M44 H5B H5B H 0 1 N N N 17.865 31.784 4.508 3.329 2.076 0.243 H5B M44 25 M44 H6 H6 H 0 1 N N N 20.838 33.978 5.024 2.315 -2.066 -0.104 H6 M44 26 M44 H6A H6A H 0 1 N N N 20.737 33.965 6.818 3.992 -1.536 -0.373 H6A M44 27 M44 H6B H6B H 0 1 N N N 21.227 32.479 5.935 3.300 -1.503 1.267 H6B M44 28 # 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 M44 N1 P SING N N 1 M44 N2 P SING N N 2 M44 P O2 DOUB N N 3 M44 P O1 SING N N 4 M44 C3 C1 SING N N 5 M44 C1 N1 SING N N 6 M44 C1 C2 SING N N 7 M44 C1 H1 SING N N 8 M44 N1 HN1 SING N N 9 M44 O1 HO1 SING N N 10 M44 C2 H2 SING N N 11 M44 C2 H2A SING N N 12 M44 C2 H2B SING N N 13 M44 C4 N2 SING N N 14 M44 N2 HN2 SING N N 15 M44 C3 H3 SING N N 16 M44 C3 H3A SING N N 17 M44 C3 H3B SING N N 18 M44 C5 C4 SING N N 19 M44 C4 C6 SING N N 20 M44 C4 H4 SING N N 21 M44 C5 H5 SING N N 22 M44 C5 H5A SING N N 23 M44 C5 H5B SING N N 24 M44 C6 H6 SING N N 25 M44 C6 H6A SING N N 26 M44 C6 H6B SING N N 27 # 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 M44 SMILES_CANONICAL CACTVS 3.352 "CC(C)N[P](O)(=O)NC(C)C" M44 SMILES CACTVS 3.352 "CC(C)N[P](O)(=O)NC(C)C" M44 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)NP(=O)(NC(C)C)O" M44 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)NP(=O)(NC(C)C)O" M44 InChI InChI 1.03 "InChI=1S/C6H17N2O2P/c1-5(2)7-11(9,10)8-6(3)4/h5-6H,1-4H3,(H3,7,8,9,10)" M44 InChIKey InChI 1.03 CAMCMEOOLQEXTO-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 M44 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "bis(propan-2-ylamino)phosphinic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M44 "Create component" 2010-01-18 RCSB M44 "Modify descriptor" 2011-06-04 RCSB #