data_YS4 # _chem_comp.id YS4 _chem_comp.name "[({4-[4-(propan-2-yloxy)phenyl]pyridin-2-yl}amino)methanediyl]bis(phosphonic acid)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H20 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 2012-01-30 _chem_comp.pdbx_modified_date 2012-03-16 _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 402.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YS4 _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 4DEM _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 YS4 O5 O5 O 0 1 N N N 14.845 36.587 -7.940 -5.261 -0.530 -0.089 O5 YS4 1 YS4 P2 P2 P 0 1 N N N 15.058 35.328 -7.083 -4.226 -0.902 0.902 P2 YS4 2 YS4 O6 O6 O 0 1 N N N 16.440 35.400 -6.424 -4.596 -0.262 2.332 O6 YS4 3 YS4 O7 O7 O 0 1 N N N 14.078 35.150 -5.918 -4.160 -2.505 1.033 O7 YS4 4 YS4 C13 C13 C 0 1 N N N 14.931 33.842 -8.151 -2.606 -0.270 0.354 C13 YS4 5 YS4 P1 P1 P 0 1 N N N 16.154 33.855 -9.497 -2.186 -0.995 -1.265 P1 YS4 6 YS4 O3 O3 O 0 1 N N N 17.557 33.708 -8.773 -0.755 -0.436 -1.748 O3 YS4 7 YS4 O2 O2 O 0 1 N N N 15.972 32.580 -10.342 -2.120 -2.598 -1.134 O2 YS4 8 YS4 O4 O4 O 0 1 N N N 16.061 35.073 -10.399 -3.221 -0.623 -2.255 O4 YS4 9 YS4 N1 N1 N 0 1 N N N 15.178 32.683 -7.253 -2.666 1.189 0.235 N1 YS4 10 YS4 C12 C12 C 0 1 Y N N 14.894 31.397 -7.564 -1.492 1.928 0.139 C12 YS4 11 YS4 C11 C11 C 0 1 Y N N 15.694 30.340 -7.072 -0.266 1.275 0.156 C11 YS4 12 YS4 N2 N2 N 0 1 Y N N 13.900 31.147 -8.495 -1.555 3.246 0.026 N2 YS4 13 YS4 C14 C14 C 0 1 Y N N 13.639 29.868 -8.893 -0.469 3.991 -0.069 C14 YS4 14 YS4 C15 C15 C 0 1 Y N N 14.389 28.836 -8.360 0.786 3.421 -0.055 C15 YS4 15 YS4 C10 C10 C 0 1 Y N N 15.433 29.041 -7.461 0.902 2.031 0.058 C10 YS4 16 YS4 C9 C9 C 0 1 Y N N 16.202 27.897 -6.968 2.234 1.378 0.078 C9 YS4 17 YS4 C6 C6 C 0 1 Y N N 16.198 26.736 -7.619 2.331 -0.009 0.186 C6 YS4 18 YS4 C5 C5 C 0 1 Y N N 16.922 25.647 -7.095 3.570 -0.613 0.203 C5 YS4 19 YS4 C8 C8 C 0 1 Y N N 16.960 28.009 -5.798 3.391 2.149 -0.016 C8 YS4 20 YS4 C7 C7 C 0 1 Y N N 17.700 26.920 -5.245 4.628 1.540 0.002 C7 YS4 21 YS4 C4 C4 C 0 1 Y N N 17.630 25.704 -5.901 4.721 0.159 0.115 C4 YS4 22 YS4 O1 O1 O 0 1 N N N 18.285 24.519 -5.498 5.941 -0.439 0.133 O1 YS4 23 YS4 C2 C2 C 0 1 N N N 19.173 24.620 -4.483 5.963 -1.868 0.125 C2 YS4 24 YS4 C1 C1 C 0 1 N N N 20.407 25.341 -4.951 7.291 -2.353 -0.461 C1 YS4 25 YS4 C3 C3 C 0 1 N N N 19.627 23.153 -4.323 5.817 -2.388 1.556 C3 YS4 26 YS4 H1 H1 H 0 1 N N N 16.873 36.205 -6.683 -3.960 -0.465 3.030 H1 YS4 27 YS4 H2 H2 H 0 1 N N N 13.465 35.876 -5.905 -4.989 -2.911 1.321 H2 YS4 28 YS4 H3 H3 H 0 1 N N N 13.926 33.825 -8.597 -1.844 -0.544 1.084 H3 YS4 29 YS4 H4 H4 H 0 1 N N N 18.123 34.426 -9.030 -0.722 0.525 -1.849 H4 YS4 30 YS4 H5 H5 H 0 1 N N N 15.839 32.819 -11.252 -2.949 -3.004 -0.846 H5 YS4 31 YS4 H6 H6 H 0 1 N N N 16.158 32.701 -7.054 -3.525 1.640 0.223 H6 YS4 32 YS4 H7 H7 H 0 1 N N N 16.508 30.548 -6.393 -0.219 0.200 0.245 H7 YS4 33 YS4 H8 H8 H 0 1 N N N 12.859 29.665 -9.612 -0.565 5.063 -0.160 H8 YS4 34 YS4 H9 H9 H 0 1 N N N 14.154 27.824 -8.654 1.668 4.039 -0.133 H9 YS4 35 YS4 H10 H10 H 0 1 N N N 15.645 26.630 -8.540 1.436 -0.609 0.255 H10 YS4 36 YS4 H11 H11 H 0 1 N N N 16.927 24.720 -7.650 3.646 -1.687 0.287 H11 YS4 37 YS4 H12 H12 H 0 1 N N N 16.987 28.962 -5.290 3.319 3.223 -0.104 H12 YS4 38 YS4 H13 H13 H 0 1 N N N 18.291 27.041 -4.349 5.525 2.137 -0.071 H13 YS4 39 YS4 H14 H14 H 0 1 N N N 18.772 25.032 -3.545 5.139 -2.240 -0.483 H14 YS4 40 YS4 H15 H15 H 0 1 N N N 21.124 25.419 -4.120 8.115 -1.981 0.147 H15 YS4 41 YS4 H16 H16 H 0 1 N N N 20.866 24.782 -5.780 7.308 -3.443 -0.468 H16 YS4 42 YS4 H17 H17 H 0 1 N N N 20.134 26.349 -5.295 7.395 -1.982 -1.481 H17 YS4 43 YS4 H18 H18 H 0 1 N N N 20.368 23.084 -3.513 5.834 -3.478 1.550 H18 YS4 44 YS4 H19 H19 H 0 1 N N N 18.758 22.525 -4.079 6.641 -2.016 2.164 H19 YS4 45 YS4 H20 H20 H 0 1 N N N 20.079 22.805 -5.263 4.872 -2.043 1.974 H20 YS4 46 # 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 YS4 O4 P1 DOUB N N 1 YS4 O2 P1 SING N N 2 YS4 P1 O3 SING N N 3 YS4 P1 C13 SING N N 4 YS4 C14 N2 DOUB Y N 5 YS4 C14 C15 SING Y N 6 YS4 N2 C12 SING Y N 7 YS4 C15 C10 DOUB Y N 8 YS4 C13 N1 SING N N 9 YS4 C13 P2 SING N N 10 YS4 O5 P2 DOUB N N 11 YS4 C6 C5 DOUB Y N 12 YS4 C6 C9 SING Y N 13 YS4 C12 N1 SING N N 14 YS4 C12 C11 DOUB Y N 15 YS4 C10 C11 SING Y N 16 YS4 C10 C9 SING N N 17 YS4 C5 C4 SING Y N 18 YS4 P2 O6 SING N N 19 YS4 P2 O7 SING N N 20 YS4 C9 C8 DOUB Y N 21 YS4 C4 O1 SING N N 22 YS4 C4 C7 DOUB Y N 23 YS4 C8 C7 SING Y N 24 YS4 O1 C2 SING N N 25 YS4 C1 C2 SING N N 26 YS4 C2 C3 SING N N 27 YS4 O6 H1 SING N N 28 YS4 O7 H2 SING N N 29 YS4 C13 H3 SING N N 30 YS4 O3 H4 SING N N 31 YS4 O2 H5 SING N N 32 YS4 N1 H6 SING N N 33 YS4 C11 H7 SING N N 34 YS4 C14 H8 SING N N 35 YS4 C15 H9 SING N N 36 YS4 C6 H10 SING N N 37 YS4 C5 H11 SING N N 38 YS4 C8 H12 SING N N 39 YS4 C7 H13 SING N N 40 YS4 C2 H14 SING N N 41 YS4 C1 H15 SING N N 42 YS4 C1 H16 SING N N 43 YS4 C1 H17 SING N N 44 YS4 C3 H18 SING N N 45 YS4 C3 H19 SING N N 46 YS4 C3 H20 SING N N 47 # 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 YS4 SMILES ACDLabs 12.01 "O=P(O)(O)C(Nc1nccc(c1)c2ccc(OC(C)C)cc2)P(=O)(O)O" YS4 InChI InChI 1.03 "InChI=1S/C15H20N2O7P2/c1-10(2)24-13-5-3-11(4-6-13)12-7-8-16-14(9-12)17-15(25(18,19)20)26(21,22)23/h3-10,15H,1-2H3,(H,16,17)(H2,18,19,20)(H2,21,22,23)" YS4 InChIKey InChI 1.03 DTXBFSJBRGLOHO-UHFFFAOYSA-N YS4 SMILES_CANONICAL CACTVS 3.370 "CC(C)Oc1ccc(cc1)c2ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c2" YS4 SMILES CACTVS 3.370 "CC(C)Oc1ccc(cc1)c2ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c2" YS4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)Oc1ccc(cc1)c2ccnc(c2)NC(P(=O)(O)O)P(=O)(O)O" YS4 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)Oc1ccc(cc1)c2ccnc(c2)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 YS4 "SYSTEMATIC NAME" ACDLabs 12.01 "[({4-[4-(propan-2-yloxy)phenyl]pyridin-2-yl}amino)methanediyl]bis(phosphonic acid)" YS4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[phosphono-[[4-(4-propan-2-yloxyphenyl)pyridin-2-yl]amino]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 YS4 "Create component" 2012-01-30 RCSB #