data_0M7 # _chem_comp.id 0M7 _chem_comp.name "[2-(pentylamino)ethane-1,1-diyl]bis(phosphonic acid)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H19 N O6 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-02-28 _chem_comp.pdbx_modified_date 2013-01-11 _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 275.176 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0M7 _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 4DWB _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 0M7 O11 O11 O 0 1 N N N 13.150 13.248 177.641 0.785 -1.492 -1.238 O11 0M7 1 0M7 P3 P3 P 0 1 N N N 12.800 14.094 176.456 1.853 -1.490 -0.032 P3 0M7 2 0M7 O13 O13 O 0 1 N N N 13.969 14.315 175.487 1.654 -2.696 0.803 O13 0M7 3 0M7 O12 O12 O 0 1 N N N 11.520 13.649 175.806 3.345 -1.496 -0.637 O12 0M7 4 0M7 C2 C2 C 0 1 N N N 12.327 15.718 177.085 1.616 0.002 0.988 C2 0M7 5 0M7 P1 P1 P 0 1 N N N 13.666 16.556 177.990 1.860 1.487 -0.042 P1 0M7 6 0M7 O15 O15 O 0 1 N N N 14.021 15.550 179.058 0.792 1.485 -1.247 O15 0M7 7 0M7 O14 O14 O 0 1 N N N 14.709 16.762 176.902 1.668 2.698 0.786 O14 0M7 8 0M7 O16 O16 O 0 1 N N N 13.130 17.849 178.486 3.352 1.481 -0.646 O16 0M7 9 0M7 C4 C4 C 0 1 N N N 11.967 16.508 175.839 0.198 0.007 1.562 C4 0M7 10 0M7 N5 N5 N 0 1 N N N 10.757 17.252 176.160 -0.776 0.006 0.462 N5 0M7 11 0M7 C6 C6 C 0 1 N N N 10.287 18.264 175.240 -2.152 0.011 0.978 C6 0M7 12 0M7 C7 C7 C 0 1 N N N 11.319 19.385 175.132 -3.135 0.010 -0.194 C7 0M7 13 0M7 C8 C8 C 0 1 N N N 11.251 20.040 173.765 -4.568 0.015 0.342 C8 0M7 14 0M7 C9 C9 C 0 1 N N N 10.408 21.284 173.849 -5.552 0.014 -0.830 C9 0M7 15 0M7 C10 C10 C 0 1 N N N 8.997 20.952 173.372 -6.984 0.019 -0.294 C10 0M7 16 0M7 H1 H1 H 0 1 N N N 14.062 12.987 177.586 0.853 -2.259 -1.822 H1 0M7 17 0M7 H2 H2 H 0 1 N N N 11.650 13.575 174.868 3.545 -0.733 -1.196 H2 0M7 18 0M7 H3 H3 H 0 1 N N N 11.470 15.596 177.764 2.338 0.003 1.804 H3 0M7 19 0M7 H4 H4 H 0 1 N N N 14.879 15.185 178.877 0.860 0.718 -1.832 H4 0M7 20 0M7 H5 H5 H 0 1 N N N 13.548 18.565 178.021 3.553 2.244 -1.206 H5 0M7 21 0M7 H6 H6 H 0 1 N N N 11.782 15.826 174.996 0.052 -0.880 2.178 H6 0M7 22 0M7 H7 H7 H 0 1 N N N 12.781 17.200 175.579 0.056 0.900 2.172 H7 0M7 23 0M7 H8 H8 H 0 1 N N N 10.917 17.706 177.037 -0.624 -0.777 -0.155 H8 0M7 24 0M7 H10 H10 H 0 1 N N N 9.336 18.677 175.607 -2.314 -0.876 1.589 H10 0M7 25 0M7 H11 H11 H 0 1 N N N 10.133 17.813 174.249 -2.310 0.904 1.583 H11 0M7 26 0M7 H12 H12 H 0 1 N N N 12.325 18.967 175.283 -2.973 0.898 -0.806 H12 0M7 27 0M7 H13 H13 H 0 1 N N N 11.116 20.140 175.906 -2.977 -0.882 -0.800 H13 0M7 28 0M7 H14 H14 H 0 1 N N N 10.802 19.340 173.045 -4.731 -0.873 0.953 H14 0M7 29 0M7 H15 H15 H 0 1 N N N 12.266 20.306 173.434 -4.726 0.907 0.948 H15 0M7 30 0M7 H16 H16 H 0 1 N N N 10.840 22.068 173.210 -5.389 0.901 -1.441 H16 0M7 31 0M7 H17 H17 H 0 1 N N N 10.373 21.638 174.890 -5.394 -0.878 -1.436 H17 0M7 32 0M7 H18 H18 H 0 1 N N N 8.369 21.853 173.428 -7.147 -0.869 0.318 H18 0M7 33 0M7 H19 H19 H 0 1 N N N 9.036 20.596 172.332 -7.142 0.911 0.312 H19 0M7 34 0M7 H20 H20 H 0 1 N N N 8.569 20.167 174.012 -7.685 0.018 -1.128 H20 0M7 35 # 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 0M7 C10 C9 SING N N 1 0M7 C8 C9 SING N N 2 0M7 C8 C7 SING N N 3 0M7 C7 C6 SING N N 4 0M7 C6 N5 SING N N 5 0M7 O13 P3 DOUB N N 6 0M7 O12 P3 SING N N 7 0M7 C4 N5 SING N N 8 0M7 C4 C2 SING N N 9 0M7 P3 C2 SING N N 10 0M7 P3 O11 SING N N 11 0M7 O14 P1 DOUB N N 12 0M7 C2 P1 SING N N 13 0M7 P1 O16 SING N N 14 0M7 P1 O15 SING N N 15 0M7 O11 H1 SING N N 16 0M7 O12 H2 SING N N 17 0M7 C2 H3 SING N N 18 0M7 O15 H4 SING N N 19 0M7 O16 H5 SING N N 20 0M7 C4 H6 SING N N 21 0M7 C4 H7 SING N N 22 0M7 N5 H8 SING N N 23 0M7 C6 H10 SING N N 24 0M7 C6 H11 SING N N 25 0M7 C7 H12 SING N N 26 0M7 C7 H13 SING N N 27 0M7 C8 H14 SING N N 28 0M7 C8 H15 SING N N 29 0M7 C9 H16 SING N N 30 0M7 C9 H17 SING N N 31 0M7 C10 H18 SING N N 32 0M7 C10 H19 SING N N 33 0M7 C10 H20 SING N N 34 # 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 0M7 SMILES ACDLabs 12.01 "O=P(O)(O)C(CNCCCCC)P(=O)(O)O" 0M7 InChI InChI 1.03 "InChI=1S/C7H19NO6P2/c1-2-3-4-5-8-6-7(15(9,10)11)16(12,13)14/h7-8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14)" 0M7 InChIKey InChI 1.03 YDYMUJPNPOBLGS-UHFFFAOYSA-N 0M7 SMILES_CANONICAL CACTVS 3.370 "CCCCCNCC([P](O)(O)=O)[P](O)(O)=O" 0M7 SMILES CACTVS 3.370 "CCCCCNCC([P](O)(O)=O)[P](O)(O)=O" 0M7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCNCC(P(=O)(O)O)P(=O)(O)O" 0M7 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCNCC(P(=O)(O)O)P(=O)(O)O" # 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 0M7 "SYSTEMATIC NAME" ACDLabs 12.01 "[2-(pentylamino)ethane-1,1-diyl]bis(phosphonic acid)" 0M7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2-(pentylamino)-1-phosphono-ethyl]phosphonic 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 0M7 "Create component" 2012-02-28 RCSB 0M7 "Initial release" 2013-01-11 RCSB #