data_JD1 # _chem_comp.id JD1 _chem_comp.name "[({5-[4-(propan-2-yloxy)phenyl]pyridin-3-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 2014-03-31 _chem_comp.pdbx_modified_date 2015-04-10 _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 JD1 _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 4PVY _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 JD1 OAJ OAJ O 0 1 N N N 17.608 33.603 -9.026 -3.850 -0.715 2.203 OAJ JD1 1 JD1 PAI PAI P 0 1 N N N 16.186 33.752 -9.614 -3.883 -1.233 0.679 PAI JD1 2 JD1 OAK OAK O 0 1 N N N 16.131 35.029 -10.344 -2.841 -2.447 0.502 OAK JD1 3 JD1 OAL OAL O 0 1 N N N 16.026 32.463 -10.392 -5.247 -1.701 0.347 OAL JD1 4 JD1 CAH CAH C 0 1 N N N 14.966 33.795 -8.262 -3.420 0.133 -0.436 CAH JD1 5 JD1 PAM PAM P 0 1 N N N 15.069 35.305 -7.182 -4.600 1.508 -0.236 PAM JD1 6 JD1 OAN OAN O 0 1 N N N 16.447 35.273 -6.617 -6.084 0.999 -0.597 OAN JD1 7 JD1 OAP OAP O 0 1 N N N 14.905 36.512 -8.030 -4.569 1.984 1.166 OAP JD1 8 JD1 OAO OAO O 0 1 N N N 14.085 35.117 -6.099 -4.191 2.714 -1.221 OAO JD1 9 JD1 NAG NAG N 0 1 N N N 15.175 32.629 -7.373 -2.070 0.595 -0.107 NAG JD1 10 JD1 CAD CAD C 0 1 Y N N 14.887 31.377 -7.743 -0.960 -0.168 -0.479 CAD JD1 11 JD1 CAE CAE C 0 1 Y N N 15.605 30.312 -7.202 0.326 0.263 -0.171 CAE JD1 12 JD1 CAC CAC C 0 1 Y N N 13.926 31.086 -8.707 -1.127 -1.370 -1.156 CAC JD1 13 JD1 NAB NAB N 0 1 Y N N 13.716 29.803 -9.090 -0.086 -2.098 -1.510 NAB JD1 14 JD1 CAA CAA C 0 1 Y N N 14.438 28.770 -8.553 1.149 -1.724 -1.244 CAA JD1 15 JD1 CAF CAF C 0 1 Y N N 15.400 28.982 -7.585 1.403 -0.535 -0.564 CAF JD1 16 JD1 CAQ CAQ C 0 1 Y N N 16.158 27.905 -7.043 2.796 -0.120 -0.267 CAQ JD1 17 JD1 CAV CAV C 0 1 Y N N 16.797 27.979 -5.779 3.864 -0.921 -0.668 CAV JD1 18 JD1 CAU CAU C 0 1 Y N N 17.498 26.870 -5.257 5.157 -0.532 -0.391 CAU JD1 19 JD1 CAR CAR C 0 1 Y N N 16.318 26.704 -7.736 3.039 1.074 0.409 CAR JD1 20 JD1 CAS CAS C 0 1 Y N N 17.055 25.615 -7.243 4.335 1.458 0.683 CAS JD1 21 JD1 CAT CAT C 0 1 Y N N 17.658 25.669 -5.998 5.397 0.655 0.287 CAT JD1 22 JD1 OAW OAW O 0 1 N N N 18.308 24.541 -5.583 6.673 1.036 0.559 OAW JD1 23 JD1 CAX CAX C 0 1 N N N 19.131 24.578 -4.421 7.720 0.226 0.020 CAX JD1 24 JD1 CAZ CAZ C 0 1 N N N 19.608 23.171 -4.104 8.990 1.067 -0.128 CAZ JD1 25 JD1 CAY CAY C 0 1 N N N 20.315 25.365 -4.783 7.992 -0.949 0.961 CAY JD1 26 JD1 H1 H1 H 0 1 N N N 17.980 32.774 -9.303 -4.086 -1.391 2.853 H1 JD1 27 JD1 H2 H2 H 0 1 N N N 15.993 34.860 -11.269 -1.925 -2.213 0.703 H2 JD1 28 JD1 H3 H3 H 0 1 N N N 13.965 33.788 -8.717 -3.443 -0.218 -1.468 H3 JD1 29 JD1 H4 H4 H 0 1 N N N 16.931 36.033 -6.919 -6.765 1.680 -0.512 H4 JD1 30 JD1 H5 H5 H 0 1 N N N 13.462 35.834 -6.108 -4.190 2.473 -2.157 H5 JD1 31 JD1 H6 H6 H 0 1 N N N 16.147 32.631 -7.138 -1.946 1.432 0.368 H6 JD1 32 JD1 H7 H7 H 0 1 N N N 16.354 30.523 -6.453 0.488 1.191 0.358 H7 JD1 33 JD1 H8 H8 H 0 1 N N N 13.347 31.883 -9.150 -2.122 -1.713 -1.394 H8 JD1 34 JD1 H9 H9 H 0 1 N N N 14.250 27.763 -8.896 1.974 -2.350 -1.552 H9 JD1 35 JD1 H10 H10 H 0 1 N N N 16.747 28.895 -5.209 3.678 -1.845 -1.195 H10 JD1 36 JD1 H11 H11 H 0 1 N N N 17.924 26.937 -4.267 5.985 -1.152 -0.702 H11 JD1 37 JD1 H12 H12 H 0 1 N N N 15.849 26.607 -8.704 2.214 1.699 0.717 H12 JD1 38 JD1 H13 H13 H 0 1 N N N 17.153 24.723 -7.844 4.525 2.383 1.207 H13 JD1 39 JD1 H14 H14 H 0 1 N N N 18.608 25.014 -3.557 7.419 -0.153 -0.957 H14 JD1 40 JD1 H15 H15 H 0 1 N N N 20.245 23.192 -3.207 9.290 1.446 0.849 H15 JD1 41 JD1 H16 H16 H 0 1 N N N 18.739 22.522 -3.921 9.788 0.449 -0.539 H16 JD1 42 JD1 H17 H17 H 0 1 N N N 20.186 22.780 -4.954 8.796 1.904 -0.798 H17 JD1 43 JD1 H18 H18 H 0 1 N N N 20.992 25.428 -3.918 7.087 -1.548 1.066 H18 JD1 44 JD1 H19 H19 H 0 1 N N N 20.836 24.879 -5.621 8.790 -1.566 0.549 H19 JD1 45 JD1 H20 H20 H 0 1 N N N 20.005 26.378 -5.081 8.292 -0.570 1.938 H20 JD1 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 JD1 OAL PAI DOUB N N 1 JD1 OAK PAI SING N N 2 JD1 PAI OAJ SING N N 3 JD1 PAI CAH SING N N 4 JD1 NAB CAC DOUB Y N 5 JD1 NAB CAA SING Y N 6 JD1 CAC CAD SING Y N 7 JD1 CAA CAF DOUB Y N 8 JD1 CAH NAG SING N N 9 JD1 CAH PAM SING N N 10 JD1 OAP PAM DOUB N N 11 JD1 CAD NAG SING N N 12 JD1 CAD CAE DOUB Y N 13 JD1 CAR CAS DOUB Y N 14 JD1 CAR CAQ SING Y N 15 JD1 CAF CAE SING Y N 16 JD1 CAF CAQ SING N N 17 JD1 CAS CAT SING Y N 18 JD1 PAM OAN SING N N 19 JD1 PAM OAO SING N N 20 JD1 CAQ CAV DOUB Y N 21 JD1 CAT OAW SING N N 22 JD1 CAT CAU DOUB Y N 23 JD1 CAV CAU SING Y N 24 JD1 OAW CAX SING N N 25 JD1 CAY CAX SING N N 26 JD1 CAX CAZ SING N N 27 JD1 OAJ H1 SING N N 28 JD1 OAK H2 SING N N 29 JD1 CAH H3 SING N N 30 JD1 OAN H4 SING N N 31 JD1 OAO H5 SING N N 32 JD1 NAG H6 SING N N 33 JD1 CAE H7 SING N N 34 JD1 CAC H8 SING N N 35 JD1 CAA H9 SING N N 36 JD1 CAV H10 SING N N 37 JD1 CAU H11 SING N N 38 JD1 CAR H12 SING N N 39 JD1 CAS H13 SING N N 40 JD1 CAX H14 SING N N 41 JD1 CAZ H15 SING N N 42 JD1 CAZ H16 SING N N 43 JD1 CAZ H17 SING N N 44 JD1 CAY H18 SING N N 45 JD1 CAY H19 SING N N 46 JD1 CAY 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 JD1 SMILES ACDLabs 12.01 "O=P(O)(O)C(Nc1cc(cnc1)c2ccc(OC(C)C)cc2)P(=O)(O)O" JD1 InChI InChI 1.03 "InChI=1S/C15H20N2O7P2/c1-10(2)24-14-5-3-11(4-6-14)12-7-13(9-16-8-12)17-15(25(18,19)20)26(21,22)23/h3-10,15,17H,1-2H3,(H2,18,19,20)(H2,21,22,23)" JD1 InChIKey InChI 1.03 AEYMCQCOKHXTEC-UHFFFAOYSA-N JD1 SMILES_CANONICAL CACTVS 3.385 "CC(C)Oc1ccc(cc1)c2cncc(NC([P](O)(O)=O)[P](O)(O)=O)c2" JD1 SMILES CACTVS 3.385 "CC(C)Oc1ccc(cc1)c2cncc(NC([P](O)(O)=O)[P](O)(O)=O)c2" JD1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)Oc1ccc(cc1)c2cc(cnc2)NC(P(=O)(O)O)P(=O)(O)O" JD1 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)Oc1ccc(cc1)c2cc(cnc2)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 JD1 "SYSTEMATIC NAME" ACDLabs 12.01 "[({5-[4-(propan-2-yloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)" JD1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[phosphono-[[5-(4-propan-2-yloxyphenyl)pyridin-3-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 JD1 "Create component" 2014-03-31 RCSB JD1 "Initial release" 2015-04-15 RCSB #