data_T93 # _chem_comp.id T93 _chem_comp.name "[[(4-hexoxypyridin-2-yl)amino]-phosphono-methyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H22 N2 O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-03 _chem_comp.pdbx_modified_date 2018-09-21 _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 368.260 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T93 _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 5YGI _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 T93 O1 O1 O 0 1 N N N -14.343 35.554 -10.384 -5.224 0.229 -0.177 O1 T93 1 T93 P2 P1 P 0 1 N N N -15.372 35.559 -9.280 -4.352 -0.137 0.961 P2 T93 2 T93 O3 O2 O 0 1 N N N -15.231 36.772 -8.377 -4.570 0.910 2.164 O3 T93 3 T93 O4 O3 O 0 1 N N N -16.721 35.599 -9.930 -4.723 -1.620 1.466 O4 T93 4 T93 C5 C1 C 0 1 N N N -15.175 34.011 -8.320 -2.609 -0.096 0.428 C5 T93 5 T93 P6 P2 P 0 1 N N N -16.372 34.063 -6.912 -2.362 -1.283 -0.934 P6 T93 6 T93 O7 O4 O 0 1 N N N -16.131 35.260 -6.029 -2.733 -2.765 -0.429 O7 T93 7 T93 O8 O5 O 0 1 N N N -16.242 32.772 -6.119 -3.311 -0.884 -2.172 O8 T93 8 T93 O9 O6 O 0 1 N N N -17.740 34.157 -7.538 -0.947 -1.249 -1.367 O9 T93 9 T93 N10 N1 N 0 1 N N N -15.475 32.908 -9.240 -2.270 1.253 -0.032 N10 T93 10 T93 C11 C2 C 0 1 Y N N -15.120 31.565 -8.877 -0.939 1.619 -0.193 C11 T93 11 T93 N12 N2 N 0 1 Y N N -14.066 31.396 -8.042 -0.640 2.841 -0.609 N12 T93 12 T93 C13 C3 C 0 1 Y N N -13.733 30.137 -7.679 0.610 3.232 -0.775 C13 T93 13 T93 C14 C4 C 0 1 Y N N -14.444 29.050 -8.161 1.660 2.377 -0.520 C14 T93 14 T93 C15 C5 C 0 1 Y N N -15.482 29.215 -9.010 1.391 1.081 -0.079 C15 T93 15 T93 O16 O7 O 0 1 N N N -16.144 28.056 -9.466 2.401 0.212 0.182 O16 T93 16 T93 C17 C6 C 0 1 N N N -17.298 28.166 -10.230 3.734 0.688 -0.015 C17 T93 17 T93 C18 C7 C 0 1 N N N -17.804 26.754 -10.476 4.728 -0.423 0.328 C18 T93 18 T93 C19 C8 C 0 1 N N N -19.123 26.796 -11.245 6.155 0.088 0.117 C19 T93 19 T93 C20 C9 C 0 1 N N N -19.699 25.372 -11.251 7.150 -1.023 0.460 C20 T93 20 T93 C21 C10 C 0 1 N N N -19.139 24.607 -12.430 8.577 -0.513 0.249 C21 T93 21 T93 C22 C11 C 0 1 N N N -20.105 23.480 -12.746 9.572 -1.624 0.592 C22 T93 22 T93 C23 C12 C 0 1 Y N N -15.837 30.470 -9.381 0.065 0.702 0.091 C23 T93 23 T93 H1 H1 H 0 1 N N N -14.510 37.311 -8.680 -4.028 0.731 2.944 H1 T93 24 T93 H2 H2 H 0 1 N N N -16.618 35.612 -10.874 -5.638 -1.716 1.765 H2 T93 25 T93 H051 H3 H 0 0 N N N -14.155 33.978 -7.910 -1.966 -0.366 1.266 H051 T93 26 T93 H3 H4 H 0 1 N N N -16.893 35.828 -6.049 -3.648 -2.861 -0.129 H3 T93 27 T93 H4 H5 H 0 1 N N N -17.053 32.281 -6.177 -3.231 -1.473 -2.934 H4 T93 28 T93 H101 H6 H 0 0 N N N -15.005 33.110 -10.099 -2.975 1.891 -0.225 H101 T93 29 T93 H131 H7 H 0 0 N N N -12.904 29.977 -7.006 0.813 4.237 -1.116 H131 T93 30 T93 H141 H8 H 0 0 N N N -14.164 28.054 -7.853 2.679 2.706 -0.659 H141 T93 31 T93 H171 H9 H 0 0 N N N -17.072 28.658 -11.187 3.864 0.984 -1.056 H171 T93 32 T93 H172 H10 H 0 0 N N N -18.056 28.750 -9.687 3.912 1.548 0.632 H172 T93 33 T93 H182 H11 H 0 0 N N N -17.961 26.251 -9.511 4.598 -0.718 1.369 H182 T93 34 T93 H181 H12 H 0 0 N N N -17.058 26.197 -11.063 4.551 -1.282 -0.319 H181 T93 35 T93 H192 H13 H 0 0 N N N -18.946 27.134 -12.277 6.286 0.383 -0.924 H192 T93 36 T93 H191 H14 H 0 0 N N N -19.825 27.483 -10.750 6.333 0.947 0.764 H191 T93 37 T93 H202 H15 H 0 0 N N N -20.795 25.420 -11.332 7.020 -1.319 1.501 H202 T93 38 T93 H201 H16 H 0 0 N N N -19.422 24.861 -10.317 6.972 -1.883 -0.187 H201 T93 39 T93 H212 H17 H 0 0 N N N -18.152 24.194 -12.175 8.707 -0.218 -0.792 H212 T93 40 T93 H211 H18 H 0 0 N N N -19.044 25.274 -13.299 8.755 0.346 0.896 H211 T93 41 T93 H223 H19 H 0 0 N N N -19.727 22.901 -13.602 10.588 -1.261 0.442 H223 T93 42 T93 H221 H20 H 0 0 N N N -20.198 22.821 -11.870 9.441 -1.920 1.633 H221 T93 43 T93 H222 H21 H 0 0 N N N -21.090 23.901 -12.995 9.394 -2.483 -0.055 H222 T93 44 T93 H231 H22 H 0 0 N N N -16.664 30.625 -10.058 -0.181 -0.293 0.430 H231 T93 45 # 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 T93 C22 C21 SING N N 1 T93 C21 C20 SING N N 2 T93 C20 C19 SING N N 3 T93 C19 C18 SING N N 4 T93 C18 C17 SING N N 5 T93 O1 P2 DOUB N N 6 T93 C17 O16 SING N N 7 T93 O4 P2 SING N N 8 T93 O16 C15 SING N N 9 T93 C23 C15 DOUB Y N 10 T93 C23 C11 SING Y N 11 T93 P2 O3 SING N N 12 T93 P2 C5 SING N N 13 T93 N10 C11 SING N N 14 T93 N10 C5 SING N N 15 T93 C15 C14 SING Y N 16 T93 C11 N12 DOUB Y N 17 T93 C5 P6 SING N N 18 T93 C14 C13 DOUB Y N 19 T93 N12 C13 SING Y N 20 T93 O9 P6 DOUB N N 21 T93 P6 O8 SING N N 22 T93 P6 O7 SING N N 23 T93 O3 H1 SING N N 24 T93 O4 H2 SING N N 25 T93 C5 H051 SING N N 26 T93 O7 H3 SING N N 27 T93 O8 H4 SING N N 28 T93 N10 H101 SING N N 29 T93 C13 H131 SING N N 30 T93 C14 H141 SING N N 31 T93 C17 H171 SING N N 32 T93 C17 H172 SING N N 33 T93 C18 H182 SING N N 34 T93 C18 H181 SING N N 35 T93 C19 H192 SING N N 36 T93 C19 H191 SING N N 37 T93 C20 H202 SING N N 38 T93 C20 H201 SING N N 39 T93 C21 H212 SING N N 40 T93 C21 H211 SING N N 41 T93 C22 H223 SING N N 42 T93 C22 H221 SING N N 43 T93 C22 H222 SING N N 44 T93 C23 H231 SING N N 45 # 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 T93 InChI InChI 1.03 "InChI=1S/C12H22N2O7P2/c1-2-3-4-5-8-21-10-6-7-13-11(9-10)14-12(22(15,16)17)23(18,19)20/h6-7,9,12H,2-5,8H2,1H3,(H,13,14)(H2,15,16,17)(H2,18,19,20)" T93 InChIKey InChI 1.03 NXVHNJBPVOSZAP-UHFFFAOYSA-N T93 SMILES_CANONICAL CACTVS 3.385 "CCCCCCOc1ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c1" T93 SMILES CACTVS 3.385 "CCCCCCOc1ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c1" T93 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCOc1ccnc(c1)NC(P(=O)(O)O)P(=O)(O)O" T93 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCOc1ccnc(c1)NC(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 T93 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[(4-hexoxypyridin-2-yl)amino]-phosphono-methyl]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 T93 "Create component" 2017-10-03 RCSB T93 "Initial release" 2018-09-26 RCSB #