data_7F7 # _chem_comp.id 7F7 _chem_comp.name "[6-methyl-5-oxidanyl-4-[(~{E})-[(3~{R})-2-oxidanylideneazepan-3-yl]iminomethyl]pyridin-3-yl]methyl dihydrogen phosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 N3 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-18 _chem_comp.pdbx_modified_date 2017-04-14 _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 357.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7F7 _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 5M4B _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 7F7 OAE O1 O 0 1 N N N 22.974 1.576 24.322 -5.921 -1.447 0.075 OAE 7F7 1 7F7 PAX P1 P 0 1 N N N 24.265 1.541 23.507 -4.353 -1.800 -0.021 PAX 7F7 2 7F7 OAF O2 O 0 1 N N N 24.773 0.110 23.365 -3.968 -2.648 1.130 OAF 7F7 3 7F7 OAC O3 O 0 1 N N N 25.303 2.478 23.997 -4.064 -2.593 -1.392 OAC 7F7 4 7F7 OAQ O4 O 0 1 N N N 23.923 1.930 21.956 -3.494 -0.439 0.004 OAQ 7F7 5 7F7 CAM C1 C 0 1 N N N 23.322 3.261 21.770 -2.065 -0.421 0.039 CAM 7F7 6 7F7 CAT C2 C 0 1 Y N N 22.592 3.325 20.497 -1.581 1.006 0.054 CAT 7F7 7 7F7 CAH C3 C 0 1 Y N N 23.121 4.086 19.476 -2.482 2.050 0.035 CAH 7F7 8 7F7 NAO N1 N 0 1 Y N N 22.433 4.221 18.220 -2.071 3.304 0.049 NAO 7F7 9 7F7 CAS C4 C 0 1 Y N N 21.230 3.689 18.059 -0.793 3.622 0.080 CAS 7F7 10 7F7 CAA C5 C 0 1 N N N 20.523 3.946 16.829 -0.388 5.074 0.094 CAA 7F7 11 7F7 CAU C6 C 0 1 Y N N 20.621 3.007 19.093 0.185 2.638 0.102 CAU 7F7 12 7F7 OAD O5 O 0 1 N N N 19.342 2.537 18.988 1.500 2.971 0.136 OAD 7F7 13 7F7 CAV C7 C 0 1 Y N N 21.297 2.764 20.323 -0.211 1.290 0.094 CAV 7F7 14 7F7 CAG C8 C 0 1 N N N 20.562 2.013 21.335 0.790 0.205 0.116 CAG 7F7 15 7F7 N N2 N 0 1 N N N 19.387 2.658 21.847 2.051 0.489 0.143 N 7F7 16 7F7 CA C9 C 0 1 N N R 18.348 2.598 23.019 3.044 -0.588 0.165 CA 7F7 17 7F7 CB C10 C 0 1 N N N 19.351 2.181 24.043 3.895 -0.477 1.432 CB 7F7 18 7F7 CAJ C11 C 0 1 N N N 18.899 2.151 25.547 4.484 -1.825 1.804 CAJ 7F7 19 7F7 CAI C12 C 0 1 N N N 17.691 1.290 25.789 5.505 -2.344 0.808 CAI 7F7 20 7F7 CAK C13 C 0 1 N N N 16.487 1.859 25.132 4.842 -2.676 -0.530 CAK 7F7 21 7F7 NAP N3 N 0 1 N N N 16.388 1.375 23.709 4.795 -1.453 -1.349 NAP 7F7 22 7F7 C C14 C 0 1 N N N 17.184 1.738 22.658 3.955 -0.465 -1.038 C 7F7 23 7F7 O O6 O 0 1 N N N 17.017 1.120 21.572 3.920 0.536 -1.722 O 7F7 24 7F7 H1 H1 H 0 1 N N N 22.739 0.693 24.582 -6.500 -2.221 0.065 H1 7F7 25 7F7 H2 H2 H 0 1 N N N 26.116 2.006 24.137 -4.294 -2.096 -2.189 H2 7F7 26 7F7 H3 H3 H 0 1 N N N 24.118 4.020 21.769 -1.717 -0.933 0.936 H3 7F7 27 7F7 H4 H4 H 0 1 N N N 22.625 3.462 22.597 -1.674 -0.928 -0.844 H4 7F7 28 7F7 H5 H5 H 0 1 N N N 24.066 4.588 19.622 -3.540 1.838 0.009 H5 7F7 29 7F7 H6 H6 H 0 1 N N N 21.138 4.586 16.179 -0.315 5.421 1.125 H6 7F7 30 7F7 H7 H7 H 0 1 N N N 20.318 2.994 16.318 0.579 5.186 -0.396 H7 7F7 31 7F7 H8 H8 H 0 1 N N N 19.573 4.455 17.051 -1.135 5.665 -0.436 H8 7F7 32 7F7 H9 H9 H 0 1 N N N 19.098 2.098 19.794 1.859 3.065 1.029 H9 7F7 33 7F7 H10 H10 H 0 1 N N N 20.880 1.039 21.675 0.468 -0.826 0.110 H10 7F7 34 7F7 H11 H11 H 0 1 N N N 18.001 3.619 23.235 2.538 -1.553 0.147 H11 7F7 35 7F7 H12 H12 H 0 1 N N N 19.684 1.166 23.781 4.705 0.233 1.259 H12 7F7 36 7F7 H13 H13 H 0 1 N N N 20.201 2.876 23.970 3.273 -0.118 2.252 H13 7F7 37 7F7 H14 H14 H 0 1 N N N 19.731 1.764 26.154 4.963 -1.739 2.779 H14 7F7 38 7F7 H15 H15 H 0 1 N N N 18.664 3.179 25.861 3.674 -2.550 1.880 H15 7F7 39 7F7 H16 H16 H 0 1 N N N 17.510 1.221 26.872 6.270 -1.584 0.650 H16 7F7 40 7F7 H17 H17 H 0 1 N N N 17.880 0.285 25.384 5.972 -3.244 1.208 H17 7F7 41 7F7 H18 H18 H 0 1 N N N 16.556 2.957 25.138 5.423 -3.440 -1.047 H18 7F7 42 7F7 H19 H19 H 0 1 N N N 15.590 1.545 25.685 3.830 -3.041 -0.356 H19 7F7 43 7F7 H20 H20 H 0 1 N N N 15.661 0.717 23.511 5.378 -1.366 -2.118 H20 7F7 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 7F7 CAA CAS SING N N 1 7F7 CAS NAO DOUB Y N 2 7F7 CAS CAU SING Y N 3 7F7 NAO CAH SING Y N 4 7F7 OAD CAU SING N N 5 7F7 CAU CAV DOUB Y N 6 7F7 CAH CAT DOUB Y N 7 7F7 CAV CAT SING Y N 8 7F7 CAV CAG SING N N 9 7F7 CAT CAM SING N N 10 7F7 CAG N DOUB N N 11 7F7 O C DOUB N N 12 7F7 CAM OAQ SING N N 13 7F7 N CA SING N N 14 7F7 OAQ PAX SING N N 15 7F7 C CA SING N N 16 7F7 C NAP SING N N 17 7F7 CA CB SING N N 18 7F7 OAF PAX DOUB N N 19 7F7 PAX OAC SING N N 20 7F7 PAX OAE SING N N 21 7F7 NAP CAK SING N N 22 7F7 CB CAJ SING N N 23 7F7 CAK CAI SING N N 24 7F7 CAJ CAI SING N N 25 7F7 OAE H1 SING N N 26 7F7 OAC H2 SING N N 27 7F7 CAM H3 SING N N 28 7F7 CAM H4 SING N N 29 7F7 CAH H5 SING N N 30 7F7 CAA H6 SING N N 31 7F7 CAA H7 SING N N 32 7F7 CAA H8 SING N N 33 7F7 OAD H9 SING N N 34 7F7 CAG H10 SING N N 35 7F7 CA H11 SING N N 36 7F7 CB H12 SING N N 37 7F7 CB H13 SING N N 38 7F7 CAJ H14 SING N N 39 7F7 CAJ H15 SING N N 40 7F7 CAI H16 SING N N 41 7F7 CAI H17 SING N N 42 7F7 CAK H18 SING N N 43 7F7 CAK H19 SING N N 44 7F7 NAP H20 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 7F7 InChI InChI 1.03 "InChI=1S/C14H20N3O6P/c1-9-13(18)11(10(6-16-9)8-23-24(20,21)22)7-17-12-4-2-3-5-15-14(12)19/h6-7,12,18H,2-5,8H2,1H3,(H,15,19)(H2,20,21,22)/b17-7+/t12-/m1/s1" 7F7 InChIKey InChI 1.03 QOFJUFQRGNVZPX-KOSUEXCASA-N 7F7 SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H]2CCCCNC2=O)c1O" 7F7 SMILES CACTVS 3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]2CCCCNC2=O)c1O" 7F7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H]2CCCCNC2=O)O" 7F7 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2CCCCNC2=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 7F7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[6-methyl-5-oxidanyl-4-[(~{E})-[(3~{R})-2-oxidanylideneazepan-3-yl]iminomethyl]pyridin-3-yl]methyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7F7 "Create component" 2016-10-18 RCSB 7F7 "Initial release" 2017-04-19 RCSB #