data_RMT # _chem_comp.id RMT _chem_comp.name "(3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 N2 O9 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-02 _chem_comp.pdbx_modified_date 2018-02-09 _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 400.277 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RMT _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 6B6G _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 RMT N N1 N 0 1 Y N N 55.185 50.333 114.172 2.089 -3.316 -0.979 N RMT 1 RMT C C1 C 0 1 Y N N 57.652 50.411 113.937 0.043 -2.596 -0.071 C RMT 2 RMT O O1 O 0 1 N N N 56.239 51.888 110.036 4.027 0.039 0.031 O RMT 3 RMT C1 C2 C 0 1 Y N N 56.405 49.938 114.616 0.815 -3.543 -0.727 C1 RMT 4 RMT C10 C3 C 0 1 N N N 61.216 55.049 112.679 -4.427 0.262 0.168 C10 RMT 5 RMT C11 C4 C 0 1 N N N 62.072 54.486 113.563 -4.294 1.173 -0.781 C11 RMT 6 RMT C12 C5 C 0 1 N N R 62.080 52.972 113.390 -2.842 1.484 -1.028 C12 RMT 7 RMT C13 C6 C 0 1 N N N 61.022 56.479 112.469 -5.714 -0.261 0.647 C13 RMT 8 RMT C15 C7 C 0 1 N N N 62.340 52.114 114.624 -2.572 2.940 -0.751 C15 RMT 9 RMT C2 C8 C 0 1 Y N N 55.035 51.138 113.110 2.677 -2.191 -0.623 C2 RMT 10 RMT C3 C9 C 0 1 Y N N 56.113 51.659 112.392 1.973 -1.199 0.034 C3 RMT 11 RMT C4 C10 C 0 1 Y N N 57.508 51.312 112.767 0.632 -1.397 0.319 C4 RMT 12 RMT C5 C11 C 0 1 N N N 58.685 51.856 111.962 -0.170 -0.339 1.033 C5 RMT 13 RMT C6 C12 C 0 1 N N N 55.848 52.572 111.220 2.657 0.082 0.436 C6 RMT 14 RMT C7 C13 C 0 1 N N N 56.505 49.016 115.803 0.191 -4.846 -1.156 C7 RMT 15 RMT C8 C14 C 0 1 N N N 60.764 52.833 112.671 -2.043 0.619 -0.076 C8 RMT 16 RMT C9 C15 C 0 1 N N N 60.401 54.064 111.891 -3.082 -0.172 0.688 C9 RMT 17 RMT N1 N2 N 0 1 N N N 59.962 51.859 112.689 -0.770 0.565 0.050 N1 RMT 18 RMT O1 O2 O 0 1 N N N 58.873 50.010 114.382 -1.270 -2.835 0.187 O1 RMT 19 RMT O14 O3 O 0 1 N N N 60.107 56.853 111.674 -6.753 0.145 0.164 O14 RMT 20 RMT O2 O4 O 0 1 N N N 58.107 53.322 109.068 6.535 0.802 -0.169 O2 RMT 21 RMT O3 O5 O 0 1 N N N 55.709 53.759 108.429 4.598 2.542 -0.533 O3 RMT 22 RMT O4 O6 O 0 1 N N N 56.933 51.728 107.601 5.077 1.566 1.745 O4 RMT 23 RMT O5 O7 O 0 1 N N N 61.763 57.272 113.095 -5.743 -1.192 1.622 O5 RMT 24 RMT O6 O8 O 0 1 N N N 62.175 50.882 114.506 -1.791 3.256 0.116 O6 RMT 25 RMT O7 O9 O 0 1 N N N 62.738 52.599 115.711 -3.199 3.887 -1.467 O7 RMT 26 RMT P P1 P 0 1 N N N 56.751 52.705 108.746 5.059 1.244 0.300 P RMT 27 RMT H2 H2 H 0 1 N N N 62.663 55.030 114.285 -5.117 1.632 -1.309 H2 RMT 28 RMT H4 H4 H 0 1 N N N 62.872 52.737 112.664 -2.579 1.246 -2.058 H4 RMT 29 RMT H5 H5 H 0 1 N N N 54.034 51.395 112.796 3.723 -2.043 -0.848 H5 RMT 30 RMT H6 H6 H 0 1 N N N 58.453 52.890 111.668 -0.957 -0.814 1.619 H6 RMT 31 RMT H7 H7 H 0 1 N N N 58.803 51.236 111.061 0.485 0.227 1.696 H7 RMT 32 RMT H8 H8 H 0 1 N N N 56.433 53.497 111.327 2.602 0.200 1.518 H8 RMT 33 RMT H9 H9 H 0 1 N N N 54.777 52.818 111.173 2.162 0.925 -0.046 H9 RMT 34 RMT H10 H10 H 0 1 N N N 55.495 48.777 116.168 0.294 -5.579 -0.355 H10 RMT 35 RMT H11 H11 H 0 1 N N N 57.016 48.089 115.505 -0.866 -4.689 -1.370 H11 RMT 36 RMT H12 H12 H 0 1 N N N 57.077 49.509 116.603 0.693 -5.212 -2.051 H12 RMT 37 RMT H13 H13 H 0 1 N N N 60.721 54.003 110.840 -3.009 0.047 1.753 H13 RMT 38 RMT H14 H14 H 0 1 N N N 59.324 54.284 111.934 -2.940 -1.239 0.516 H14 RMT 39 RMT H15 H15 H 0 1 N N N 58.765 49.440 115.135 -1.432 -3.263 1.039 H15 RMT 40 RMT H16 H16 H 0 1 N N N 58.765 52.962 108.485 7.210 1.481 -0.036 H16 RMT 41 RMT H17 H17 H 0 1 N N N 55.360 53.608 107.559 4.564 2.404 -1.490 H17 RMT 42 RMT H18 H18 H 0 1 N N N 61.527 58.166 112.877 -6.613 -1.506 1.904 H18 RMT 43 RMT H19 H19 H 0 1 N N N 62.868 51.900 116.341 -2.994 4.807 -1.253 H19 RMT 44 # 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 RMT O4 P DOUB N N 1 RMT O3 P SING N N 2 RMT P O2 SING N N 3 RMT P O SING N N 4 RMT O C6 SING N N 5 RMT C6 C3 SING N N 6 RMT O14 C13 DOUB N N 7 RMT C9 C8 SING N N 8 RMT C9 C10 SING N N 9 RMT C5 N1 SING N N 10 RMT C5 C4 SING N N 11 RMT C3 C4 DOUB Y N 12 RMT C3 C2 SING Y N 13 RMT C13 C10 SING N N 14 RMT C13 O5 SING N N 15 RMT C8 N1 DOUB N N 16 RMT C8 C12 SING N N 17 RMT C10 C11 DOUB N N 18 RMT C4 C SING Y N 19 RMT C2 N DOUB Y N 20 RMT C12 C11 SING N N 21 RMT C12 C15 SING N N 22 RMT C O1 SING N N 23 RMT C C1 DOUB Y N 24 RMT N C1 SING Y N 25 RMT O6 C15 DOUB N N 26 RMT C1 C7 SING N N 27 RMT C15 O7 SING N N 28 RMT C11 H2 SING N N 29 RMT C12 H4 SING N N 30 RMT C2 H5 SING N N 31 RMT C5 H6 SING N N 32 RMT C5 H7 SING N N 33 RMT C6 H8 SING N N 34 RMT C6 H9 SING N N 35 RMT C7 H10 SING N N 36 RMT C7 H11 SING N N 37 RMT C7 H12 SING N N 38 RMT C9 H13 SING N N 39 RMT C9 H14 SING N N 40 RMT O1 H15 SING N N 41 RMT O2 H16 SING N N 42 RMT O3 H17 SING N N 43 RMT O5 H18 SING N N 44 RMT O7 H19 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 RMT SMILES ACDLabs 12.01 "n1c(c(O)c(c(c1)COP(O)(O)=O)C\N=C2\C(C=C(C(O)=O)C2)C(O)=O)C" RMT InChI InChI 1.03 "InChI=1S/C15H17N2O9P/c1-7-13(18)11(9(4-16-7)6-26-27(23,24)25)5-17-12-3-8(14(19)20)2-10(12)15(21)22/h2,4,10,18H,3,5-6H2,1H3,(H,19,20)(H,21,22)(H2,23,24,25)/b17-12+/t10-/m1/s1" RMT InChIKey InChI 1.03 ZCYQKEUHCZMBPP-IDWSFWJTSA-N RMT SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(CN=C2CC(=C[C@H]2C(O)=O)C(O)=O)c1O" RMT SMILES CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(CN=C2CC(=C[CH]2C(O)=O)C(O)=O)c1O" RMT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C/2\CC(=C[C@H]2C(=O)O)C(=O)O)O" RMT SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(cn1)COP(=O)(O)O)CN=C2CC(=CC2C(=O)O)C(=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 RMT "SYSTEMATIC NAME" ACDLabs 12.01 "(3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid" RMT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R},4~{E})-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]cyclopentene-1,3-dicarboxylic 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 RMT "Create component" 2017-10-02 RCSB RMT "Initial release" 2018-02-14 RCSB #