data_EEW # _chem_comp.id EEW _chem_comp.name "[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-methoxy-phosphinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H27 N2 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-16 _chem_comp.pdbx_modified_date 2019-01-18 _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 334.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EEW _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 6G01 _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 EEW C4 C1 C 0 1 N N S 7.812 14.591 -1.353 0.280 -2.366 -0.406 C4 EEW 1 EEW C5 C2 C 0 1 N N R 9.049 14.598 -0.387 1.175 -1.280 0.203 C5 EEW 2 EEW C6 C3 C 0 1 N N R 8.526 14.750 1.019 0.751 0.074 -0.371 C6 EEW 3 EEW C11 C4 C 0 1 N N N 11.998 16.761 -1.468 5.002 -1.344 0.289 C11 EEW 4 EEW C7 C5 C 0 1 N N N 7.454 13.840 1.297 -0.736 0.240 -0.259 C7 EEW 5 EEW C8 C6 C 0 1 N N N 9.991 15.792 2.682 1.653 2.295 -0.420 C8 EEW 6 EEW C9 C7 C 0 1 N N N 8.860 16.372 3.635 1.624 3.523 0.491 C9 EEW 7 EEW C10 C8 C 0 1 N N N 11.208 15.508 -1.206 3.563 -1.072 0.643 C10 EEW 8 EEW C3 C9 C 0 1 N N N 6.956 13.340 -1.034 -1.145 -2.168 0.115 C3 EEW 9 EEW C91 C10 C 0 1 N N N 8.676 15.530 4.859 0.214 3.705 1.056 C91 EEW 10 EEW C81 C11 C 0 1 N N N 11.303 15.419 3.380 3.027 2.184 -1.083 C81 EEW 11 EEW C82 C12 C 0 1 N N N 12.406 15.124 2.368 3.017 1.030 -2.088 C82 EEW 12 EEW O7 O1 O 0 1 N N N 9.589 14.562 1.977 1.401 1.120 0.354 O7 EEW 13 EEW C2 C13 C 0 1 N N N 6.672 13.211 0.329 -1.561 -0.735 -0.051 C2 EEW 14 EEW P P1 P 0 1 N N N 5.382 12.103 0.773 -3.330 -0.347 0.043 P EEW 15 EEW OP1 O2 O 0 1 N N N 4.185 12.245 -0.136 -3.853 -0.749 1.368 OP1 EEW 16 EEW OP2 O3 O 0 1 N N N 5.022 12.189 2.244 -4.118 -1.149 -1.110 OP2 EEW 17 EEW OP3 O4 O 0 1 N N N 6.049 10.655 0.493 -3.545 1.235 -0.161 OP3 EEW 18 EEW CP1 C14 C 0 1 N N N 5.168 9.547 0.341 -4.819 1.870 -0.037 CP1 EEW 19 EEW N4 N1 N 0 1 N N N 8.283 14.588 -2.751 0.772 -3.692 -0.007 N4 EEW 20 EEW N5 N2 N 0 1 N N N 9.972 15.708 -0.699 2.575 -1.544 -0.142 N5 EEW 21 EEW O10 O5 O 0 1 N N N 11.699 14.396 -1.415 3.294 -0.428 1.636 O10 EEW 22 EEW H1 H1 H 0 1 N N N 7.211 15.492 -1.162 0.288 -2.281 -1.493 H1 EEW 23 EEW H2 H2 H 0 1 N N N 9.575 13.636 -0.481 1.057 -1.272 1.286 H2 EEW 24 EEW H3 H3 H 0 1 N N N 8.146 15.777 1.121 1.043 0.130 -1.420 H3 EEW 25 EEW H4 H4 H 0 1 N N N 12.996 16.494 -1.844 5.376 -0.544 -0.350 H4 EEW 26 EEW H5 H5 H 0 1 N N N 11.476 17.374 -2.218 5.598 -1.390 1.200 H5 EEW 27 EEW H6 H6 H 0 1 N N N 12.099 17.332 -0.534 5.073 -2.295 -0.239 H6 EEW 28 EEW H7 H7 H 0 1 N N N 7.236 13.626 2.333 -1.143 1.236 -0.356 H7 EEW 29 EEW H8 H8 H 0 1 N N N 10.215 16.567 1.934 0.886 2.395 -1.189 H8 EEW 30 EEW H9 H9 H 0 1 N N N 9.142 17.390 3.943 2.328 3.383 1.311 H9 EEW 31 EEW H10 H10 H 0 1 N N N 7.911 16.406 3.081 1.903 4.407 -0.081 H10 EEW 32 EEW H11 H11 H 0 1 N N N 6.007 13.414 -1.585 -1.826 -2.809 -0.444 H11 EEW 33 EEW H12 H12 H 0 1 N N N 7.504 12.445 -1.365 -1.184 -2.435 1.171 H12 EEW 34 EEW H13 H13 H 0 1 N N N 7.887 15.966 5.489 0.193 4.580 1.706 H13 EEW 35 EEW H14 H14 H 0 1 N N N 8.388 14.511 4.563 -0.491 3.845 0.237 H14 EEW 36 EEW H15 H15 H 0 1 N N N 9.619 15.495 5.425 -0.066 2.821 1.629 H15 EEW 37 EEW H16 H16 H 0 1 N N N 11.137 14.526 4.000 3.258 3.115 -1.600 H16 EEW 38 EEW H17 H17 H 0 1 N N N 11.619 16.256 4.020 3.784 1.995 -0.321 H17 EEW 39 EEW H18 H18 H 0 1 N N N 13.332 14.860 2.900 3.997 0.951 -2.560 H18 EEW 40 EEW H19 H19 H 0 1 N N N 12.100 14.284 1.727 2.787 0.099 -1.570 H19 EEW 41 EEW H20 H20 H 0 1 N N N 12.581 16.015 1.747 2.261 1.219 -2.850 H20 EEW 42 EEW H21 H21 H 0 1 N N N 4.085 12.320 2.334 -3.827 -0.935 -2.007 H21 EEW 43 EEW H22 H22 H 0 1 N N N 5.754 8.634 0.157 -5.208 1.711 0.969 H22 EEW 44 EEW H23 H23 H 0 1 N N N 4.574 9.422 1.258 -4.710 2.940 -0.219 H23 EEW 45 EEW H24 H24 H 0 1 N N N 4.495 9.728 -0.510 -5.509 1.446 -0.766 H24 EEW 46 EEW H25 H25 H 0 1 N N N 8.830 15.407 -2.921 0.186 -4.423 -0.383 H25 EEW 47 EEW H26 H26 H 0 1 N N N 8.842 13.775 -2.913 1.733 -3.820 -0.285 H26 EEW 48 EEW H28 H28 H 0 1 N N N 9.670 16.646 -0.528 2.790 -2.059 -0.936 H28 EEW 49 # 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 EEW N4 C4 SING N N 1 EEW C11 C10 SING N N 2 EEW O10 C10 DOUB N N 3 EEW C4 C3 SING N N 4 EEW C4 C5 SING N N 5 EEW C10 N5 SING N N 6 EEW C3 C2 SING N N 7 EEW N5 C5 SING N N 8 EEW C5 C6 SING N N 9 EEW OP1 P DOUB N N 10 EEW C2 P SING N N 11 EEW C2 C7 DOUB N N 12 EEW CP1 OP3 SING N N 13 EEW OP3 P SING N N 14 EEW P OP2 SING N N 15 EEW C6 C7 SING N N 16 EEW C6 O7 SING N N 17 EEW O7 C8 SING N N 18 EEW C82 C81 SING N N 19 EEW C8 C81 SING N N 20 EEW C8 C9 SING N N 21 EEW C9 C91 SING N N 22 EEW C4 H1 SING N N 23 EEW C5 H2 SING N N 24 EEW C6 H3 SING N N 25 EEW C11 H4 SING N N 26 EEW C11 H5 SING N N 27 EEW C11 H6 SING N N 28 EEW C7 H7 SING N N 29 EEW C8 H8 SING N N 30 EEW C9 H9 SING N N 31 EEW C9 H10 SING N N 32 EEW C3 H11 SING N N 33 EEW C3 H12 SING N N 34 EEW C91 H13 SING N N 35 EEW C91 H14 SING N N 36 EEW C91 H15 SING N N 37 EEW C81 H16 SING N N 38 EEW C81 H17 SING N N 39 EEW C82 H18 SING N N 40 EEW C82 H19 SING N N 41 EEW C82 H20 SING N N 42 EEW OP2 H21 SING N N 43 EEW CP1 H22 SING N N 44 EEW CP1 H23 SING N N 45 EEW CP1 H24 SING N N 46 EEW N4 H25 SING N N 47 EEW N4 H26 SING N N 48 EEW N5 H28 SING N N 49 # 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 EEW InChI InChI 1.03 "InChI=1S/C14H27N2O5P/c1-5-10(6-2)21-13-8-11(22(18,19)20-4)7-12(15)14(13)16-9(3)17/h8,10,12-14H,5-7,15H2,1-4H3,(H,16,17)(H,18,19)/t12-,13+,14+/m0/s1" EEW InChIKey InChI 1.03 PYXVXICPPTUQQZ-BFHYXJOUSA-N EEW SMILES_CANONICAL CACTVS 3.385 "CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)[P](O)(=O)OC" EEW SMILES CACTVS 3.385 "CCC(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)[P](O)(=O)OC" EEW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)P(=O)(O)OC" EEW SMILES "OpenEye OEToolkits" 2.0.6 "CCC(CC)OC1C=C(CC(C1NC(=O)C)N)P(=O)(O)OC" # 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 EEW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(3~{R},4~{R},5~{S})-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexen-1-yl]-methoxy-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 EEW "Create component" 2018-03-16 EBI EEW "Initial release" 2019-01-23 RCSB #