data_4SQ # _chem_comp.id 4SQ _chem_comp.name "tetraglycine phosphinate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H16 N3 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-21 _chem_comp.pdbx_modified_date 2015-10-16 _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 281.203 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4SQ _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 4ZYB _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 4SQ C4 C1 C 0 1 N N N 7.415 50.985 67.268 -6.179 -0.475 -0.152 C4 4SQ 1 4SQ N1 N1 N 0 1 N N N 4.734 61.767 73.341 6.814 -1.022 -1.002 N1 4SQ 2 4SQ N2 N2 N 0 1 N N N 6.410 60.293 71.355 4.024 0.661 0.738 N2 4SQ 3 4SQ C3 C2 C 0 1 N N N 7.307 54.007 69.280 -2.621 0.534 -0.135 C3 4SQ 4 4SQ O42 O1 O 0 1 N N N 7.483 49.726 67.300 -7.439 -0.112 -0.437 O42 4SQ 5 4SQ O41 O2 O 0 1 N N N 7.170 51.596 66.193 -5.954 -1.576 0.294 O41 4SQ 6 4SQ CA4 C3 C 0 1 N N N 7.645 51.771 68.549 -5.044 0.486 -0.394 CA4 4SQ 7 4SQ N4 N3 N 0 1 N N N 6.867 52.971 68.575 -3.779 -0.144 -0.006 N4 4SQ 8 4SQ O3 O3 O 0 1 N N N 8.361 53.953 69.891 -2.626 1.665 -0.574 O3 4SQ 9 4SQ CA3 C4 C 0 1 N N N 6.458 55.279 69.306 -1.321 -0.114 0.264 CA3 4SQ 10 4SQ CN3 C5 C 0 1 N N N 7.276 56.485 69.782 -0.168 0.862 0.018 CN3 4SQ 11 4SQ P P1 P 0 1 N N N 6.234 57.770 70.460 1.405 0.079 0.502 P 4SQ 12 4SQ OP1 O4 O 0 1 N N N 5.188 58.217 69.354 1.315 -0.386 1.904 OP1 4SQ 13 4SQ OP2 O5 O 0 1 N N N 5.551 57.232 71.785 1.698 -1.177 -0.462 OP2 4SQ 14 4SQ CA2 C6 C 0 1 N N N 7.221 59.200 70.896 2.759 1.290 0.350 CA2 4SQ 15 4SQ C1 C7 C 0 1 N N N 6.828 61.188 72.247 4.827 0.127 -0.203 C1 4SQ 16 4SQ O1 O6 O 0 1 N N N 7.945 61.118 72.732 4.504 0.167 -1.371 O1 4SQ 17 4SQ CA1 C8 C 0 1 N N N 5.864 62.306 72.646 6.128 -0.521 0.197 CA1 4SQ 18 4SQ H1 H1 H 0 1 N N N 4.113 62.509 73.595 7.690 -1.461 -0.760 H1 4SQ 19 4SQ H2 H2 H 0 1 N N N 4.255 61.120 72.747 6.223 -1.655 -1.519 H2 4SQ 20 4SQ H4 H4 H 0 1 N N N 5.485 60.386 70.986 4.282 0.628 1.672 H4 4SQ 21 4SQ H5 H5 H 0 1 N N N 7.326 49.378 66.430 -8.133 -0.762 -0.265 H5 4SQ 22 4SQ H6 H6 H 0 1 N N N 7.364 51.144 69.408 -5.009 0.748 -1.452 H6 4SQ 23 4SQ H7 H7 H 0 1 N N N 8.711 52.034 68.620 -5.198 1.387 0.199 H7 4SQ 24 4SQ H8 H8 H 0 1 N N N 6.006 53.029 68.070 -3.775 -1.048 0.345 H8 4SQ 25 4SQ H9 H9 H 0 1 N N N 6.081 55.479 68.292 -1.355 -0.376 1.321 H9 4SQ 26 4SQ H10 H10 H 0 1 N N N 5.609 55.129 69.990 -1.166 -1.015 -0.329 H10 4SQ 27 4SQ H11 H11 H 0 1 N N N 7.981 56.153 70.558 -0.134 1.125 -1.039 H11 4SQ 28 4SQ H12 H12 H 0 1 N N N 7.836 56.894 68.928 -0.323 1.764 0.612 H12 4SQ 29 4SQ H13 H13 H 0 1 N N N 4.606 57.268 71.692 1.770 -0.946 -1.399 H13 4SQ 30 4SQ H14 H14 H 0 1 N N N 7.922 58.918 71.695 2.561 2.141 1.002 H14 4SQ 31 4SQ H15 H15 H 0 1 N N N 7.787 59.525 70.010 2.826 1.633 -0.683 H15 4SQ 32 4SQ H16 H16 H 0 1 N N N 6.387 63.018 73.301 5.928 -1.351 0.874 H16 4SQ 33 4SQ H17 H17 H 0 1 N N N 5.518 62.826 71.741 6.760 0.212 0.698 H17 4SQ 34 # 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 4SQ O41 C4 DOUB N N 1 4SQ C4 O42 SING N N 2 4SQ C4 CA4 SING N N 3 4SQ CA4 N4 SING N N 4 4SQ N4 C3 SING N N 5 4SQ C3 CA3 SING N N 6 4SQ C3 O3 DOUB N N 7 4SQ CA3 CN3 SING N N 8 4SQ OP1 P DOUB N N 9 4SQ CN3 P SING N N 10 4SQ P CA2 SING N N 11 4SQ P OP2 SING N N 12 4SQ CA2 N2 SING N N 13 4SQ N2 C1 SING N N 14 4SQ C1 CA1 SING N N 15 4SQ C1 O1 DOUB N N 16 4SQ CA1 N1 SING N N 17 4SQ N1 H1 SING N N 18 4SQ N1 H2 SING N N 19 4SQ N2 H4 SING N N 20 4SQ O42 H5 SING N N 21 4SQ CA4 H6 SING N N 22 4SQ CA4 H7 SING N N 23 4SQ N4 H8 SING N N 24 4SQ CA3 H9 SING N N 25 4SQ CA3 H10 SING N N 26 4SQ CN3 H11 SING N N 27 4SQ CN3 H12 SING N N 28 4SQ OP2 H13 SING N N 29 4SQ CA2 H14 SING N N 30 4SQ CA2 H15 SING N N 31 4SQ CA1 H16 SING N N 32 4SQ CA1 H17 SING N N 33 # 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 4SQ SMILES ACDLabs 12.01 "C(O)(CNC(CCP(CNC(CN)=O)(O)=O)=O)=O" 4SQ InChI InChI 1.03 "InChI=1S/C8H16N3O6P/c9-3-7(13)11-5-18(16,17)2-1-6(12)10-4-8(14)15/h1-5,9H2,(H,10,12)(H,11,13)(H,14,15)(H,16,17)" 4SQ InChIKey InChI 1.03 UENGEQFXYOYUEI-UHFFFAOYSA-N 4SQ SMILES_CANONICAL CACTVS 3.385 "NCC(=O)NC[P](O)(=O)CCC(=O)NCC(O)=O" 4SQ SMILES CACTVS 3.385 "NCC(=O)NC[P](O)(=O)CCC(=O)NCC(O)=O" 4SQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C(CP(=O)(CNC(=O)CN)O)C(=O)NCC(=O)O" 4SQ SMILES "OpenEye OEToolkits" 1.9.2 "C(CP(=O)(CNC(=O)CN)O)C(=O)NCC(=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 4SQ "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[(R)-[(glycylamino)methyl](hydroxy)phosphoryl]propanoyl}glycine" 4SQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[3-[(2-azanylethanoylamino)methyl-oxidanyl-phosphoryl]propanoylamino]ethanoic 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 4SQ "Create component" 2015-05-21 EBI 4SQ "Initial release" 2015-10-21 RCSB #