data_7D9 # _chem_comp.id 7D9 _chem_comp.name "(16~{R})-11,12,14,14-tetramethyl-3,5-bis(oxidanylidene)-8-[(2~{S},3~{S},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H31 N4 O12 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-10 _chem_comp.pdbx_modified_date 2017-01-06 _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 606.540 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7D9 _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 5M1E _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7D9 C7 C1 C 0 1 Y N N 71.447 -17.379 -13.286 -1.351 -1.347 1.098 C7 7D9 1 7D9 C6 C2 C 0 1 Y N N 72.551 -17.874 -13.938 -2.526 -1.160 0.372 C6 7D9 2 7D9 N3 N1 N 0 1 N N N 71.235 -15.240 -17.725 -2.373 3.463 1.521 N3 7D9 3 7D9 C2 C3 C 0 1 N N N 70.121 -14.857 -17.068 -1.133 3.310 2.015 C2 7D9 4 7D9 O2 O1 O 0 1 N N N 69.301 -13.918 -17.657 -0.549 4.269 2.481 O2 7D9 5 7D9 N1 N2 N 0 1 N N N 69.837 -15.377 -15.829 -0.522 2.107 2.002 N1 7D9 6 7D9 C4 C4 C 0 1 N N N 72.088 -16.151 -17.193 -3.020 2.413 0.970 C4 7D9 7 7D9 O4 O2 O 0 1 N N N 73.088 -16.477 -17.881 -4.210 2.516 0.717 O4 7D9 8 7D9 C4A C5 C 0 1 N N N 71.830 -16.726 -15.939 -2.334 1.213 0.765 C4A 7D9 9 7D9 N5 N3 N 0 1 N N N 72.710 -17.697 -15.346 -2.803 0.165 -0.039 N5 7D9 10 7D9 O10 O3 O 0 1 N N N 70.891 -19.252 -17.372 -5.040 2.474 -1.272 O10 7D9 11 7D9 S S1 S 0 1 N N N 71.835 -20.047 -16.514 -3.810 1.988 -1.791 S 7D9 12 7D9 O8 O4 O 0 1 N N N 71.166 -20.539 -15.260 -4.039 1.914 -3.293 O8 7D9 13 7D9 O9 O5 O 0 1 N N N 72.237 -21.310 -17.242 -2.611 2.739 -1.656 O9 7D9 14 7D9 CAM C6 C 0 1 N N R 73.086 -18.939 -16.135 -3.544 0.273 -1.291 CAM 7D9 15 7D9 CAO C7 C 0 1 N N N 74.277 -19.613 -15.416 -4.876 -0.440 -1.038 CAO 7D9 16 7D9 CBI C8 C 0 1 N N N 74.778 -18.980 -14.102 -4.634 -1.929 -0.758 CBI 7D9 17 7D9 CAC C9 C 0 1 N N N 75.691 -17.800 -14.416 -4.595 -2.640 -2.118 CAC 7D9 18 7D9 CAD C10 C 0 1 N N N 75.576 -20.134 -13.494 -5.855 -2.424 0.032 CAD 7D9 19 7D9 CAX C11 C 0 1 Y N N 73.581 -18.510 -13.233 -3.373 -2.200 0.012 CAX 7D9 20 7D9 CAV C12 C 0 1 Y N N 73.440 -18.643 -11.828 -2.986 -3.478 0.388 CAV 7D9 21 7D9 CAB C13 C 0 1 N N N 74.485 -19.264 -10.933 -3.769 -4.727 0.067 CAB 7D9 22 7D9 CAU C14 C 0 1 Y N N 72.296 -18.170 -11.190 -1.811 -3.680 1.101 CAU 7D9 23 7D9 CAA C15 C 0 1 N N N 72.038 -18.263 -9.700 -1.427 -5.087 1.487 CAA 7D9 24 7D9 CAN C16 C 0 1 Y N N 71.311 -17.567 -11.922 -0.991 -2.627 1.464 CAN 7D9 25 7D9 C8A C17 C 0 1 N N N 70.701 -16.265 -15.267 -1.115 1.037 1.388 C8A 7D9 26 7D9 N8 N4 N 0 1 N N N 70.387 -16.821 -14.031 -0.563 -0.226 1.420 N8 7D9 27 7D9 CAQ C18 C 0 1 N N N 69.132 -16.333 -13.383 0.838 -0.411 1.804 CAQ 7D9 28 7D9 CBE C19 C 0 1 N N S 69.017 -14.906 -12.842 1.734 -0.201 0.581 CBE 7D9 29 7D9 OAH O6 O 0 1 N N N 70.167 -14.407 -12.160 1.442 -1.199 -0.399 OAH 7D9 30 7D9 CBF C20 C 0 1 N N S 67.873 -14.884 -11.822 3.202 -0.311 0.999 CBF 7D9 31 7D9 OAI O7 O 0 1 N N N 66.707 -15.279 -12.538 3.493 0.687 1.980 OAI 7D9 32 7D9 CBD C21 C 0 1 N N R 67.694 -13.536 -11.100 4.097 -0.101 -0.223 CBD 7D9 33 7D9 OAG O8 O 0 1 N N N 66.684 -13.636 -10.085 3.806 -1.099 -1.204 OAG 7D9 34 7D9 CAP C22 C 0 1 N N N 67.411 -12.425 -12.085 5.565 -0.211 0.195 CAP 7D9 35 7D9 OAT O9 O 0 1 N N N 67.227 -11.205 -11.381 6.402 0.099 -0.921 OAT 7D9 36 7D9 PBJ P1 P 0 1 N N N 66.352 -10.042 -12.128 8.010 0.084 -0.841 PBJ 7D9 37 7D9 OAJ O10 O 0 1 N N N 64.943 -10.625 -12.299 8.519 -1.418 -0.562 OAJ 7D9 38 7D9 OAK O11 O 0 1 N N N 66.404 -8.943 -11.134 8.622 0.607 -2.236 OAK 7D9 39 7D9 OAF O12 O 0 1 N N N 67.034 -9.688 -13.431 8.458 0.969 0.257 OAF 7D9 40 7D9 H1 H1 H 0 1 N N N 71.436 -14.845 -18.621 -2.807 4.328 1.559 H1 7D9 41 7D9 H2 H2 H 0 1 N N N 69.005 -15.106 -15.345 0.338 2.031 2.443 H2 7D9 42 7D9 H3 H3 H 0 1 N N N 73.463 -18.595 -17.109 -2.995 -0.254 -2.080 H3 7D9 43 7D9 H4 H4 H 0 1 N N N 73.980 -20.647 -15.189 -5.373 0.008 -0.177 H4 7D9 44 7D9 H5 H5 H 0 1 N N N 75.123 -19.620 -16.119 -5.516 -0.341 -1.916 H5 7D9 45 7D9 H6 H6 H 0 1 N N N 76.047 -17.351 -13.477 -3.787 -2.225 -2.721 H6 7D9 46 7D9 H7 H7 H 0 1 N N N 76.552 -18.149 -15.004 -4.425 -3.706 -1.966 H7 7D9 47 7D9 H8 H8 H 0 1 N N N 75.133 -17.048 -14.994 -5.545 -2.493 -2.632 H8 7D9 48 7D9 H9 H9 H 0 1 N N N 76.002 -19.818 -12.530 -6.700 -2.549 -0.645 H9 7D9 49 7D9 H10 H10 H 0 1 N N N 74.911 -20.996 -13.336 -5.622 -3.379 0.502 H10 7D9 50 7D9 H11 H11 H 0 1 N N N 76.389 -20.418 -14.178 -6.110 -1.694 0.801 H11 7D9 51 7D9 H12 H12 H 0 1 N N N 75.184 -18.487 -10.591 -3.351 -5.199 -0.823 H12 7D9 52 7D9 H13 H13 H 0 1 N N N 73.995 -19.725 -10.063 -3.710 -5.419 0.907 H13 7D9 53 7D9 H14 H14 H 0 1 N N N 75.037 -20.033 -11.493 -4.811 -4.465 -0.117 H14 7D9 54 7D9 H15 H15 H 0 1 N N N 71.516 -19.205 -9.476 -0.909 -5.564 0.654 H15 7D9 55 7D9 H16 H16 H 0 1 N N N 72.996 -18.237 -9.160 -0.769 -5.060 2.356 H16 7D9 56 7D9 H17 H17 H 0 1 N N N 71.415 -17.414 -9.382 -2.325 -5.655 1.729 H17 7D9 57 7D9 H18 H18 H 0 1 N N N 70.412 -17.232 -11.427 -0.094 -2.827 2.030 H18 7D9 58 7D9 H19 H19 H 0 1 N N N 68.332 -16.448 -14.129 1.102 0.313 2.576 H19 7D9 59 7D9 H20 H20 H 0 1 N N N 68.940 -17.004 -12.533 0.980 -1.420 2.190 H20 7D9 60 7D9 H21 H21 H 0 1 N N N 68.755 -14.237 -13.675 1.549 0.787 0.160 H21 7D9 61 7D9 H22 H22 H 0 1 N N N 70.000 -13.520 -11.863 1.513 -2.106 -0.070 H22 7D9 62 7D9 H23 H23 H 0 1 N N N 68.096 -15.642 -11.057 3.387 -1.299 1.421 H23 7D9 63 7D9 H24 H24 H 0 1 N N N 65.960 -15.283 -11.951 3.350 1.593 1.673 H24 7D9 64 7D9 H25 H25 H 0 1 N N N 68.652 -13.304 -10.611 3.912 0.887 -0.644 H25 7D9 65 7D9 H26 H26 H 0 1 N N N 66.901 -14.344 -9.490 3.948 -2.005 -0.897 H26 7D9 66 7D9 H27 H27 H 0 1 N N N 66.499 -12.662 -12.653 5.765 0.490 1.005 H27 7D9 67 7D9 H28 H28 H 0 1 N N N 68.259 -12.324 -12.778 5.772 -1.226 0.533 H28 7D9 68 7D9 H29 H29 H 0 1 N N N 64.727 -10.668 -13.223 8.261 -2.054 -1.243 H29 7D9 69 7D9 H30 H30 H 0 1 N N N 66.866 -8.201 -11.506 9.588 0.624 -2.260 H30 7D9 70 7D9 H31 H31 H 0 1 N N N 71.169 -21.489 -15.251 -4.198 2.772 -3.710 H31 7D9 71 # 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 7D9 O4 C4 DOUB N N 1 7D9 N3 C4 SING N N 2 7D9 N3 C2 SING N N 3 7D9 O2 C2 DOUB N N 4 7D9 O10 S DOUB N N 5 7D9 O9 S DOUB N N 6 7D9 C4 C4A SING N N 7 7D9 C2 N1 SING N N 8 7D9 S CAM SING N N 9 7D9 S O8 SING N N 10 7D9 CAM CAO SING N N 11 7D9 CAM N5 SING N N 12 7D9 C4A N5 SING N N 13 7D9 C4A C8A DOUB N N 14 7D9 N1 C8A SING N N 15 7D9 CAO CBI SING N N 16 7D9 N5 C6 SING N N 17 7D9 C8A N8 SING N N 18 7D9 CAC CBI SING N N 19 7D9 CBI CAD SING N N 20 7D9 CBI CAX SING N N 21 7D9 N8 CAQ SING N N 22 7D9 N8 C7 SING N N 23 7D9 C6 C7 DOUB Y N 24 7D9 C6 CAX SING Y N 25 7D9 OAF PBJ DOUB N N 26 7D9 CAQ CBE SING N N 27 7D9 C7 CAN SING Y N 28 7D9 CAX CAV DOUB Y N 29 7D9 CBE OAH SING N N 30 7D9 CBE CBF SING N N 31 7D9 OAI CBF SING N N 32 7D9 OAJ PBJ SING N N 33 7D9 PBJ OAT SING N N 34 7D9 PBJ OAK SING N N 35 7D9 CAP OAT SING N N 36 7D9 CAP CBD SING N N 37 7D9 CAN CAU DOUB Y N 38 7D9 CAV CAU SING Y N 39 7D9 CAV CAB SING N N 40 7D9 CBF CBD SING N N 41 7D9 CAU CAA SING N N 42 7D9 CBD OAG SING N N 43 7D9 N3 H1 SING N N 44 7D9 N1 H2 SING N N 45 7D9 CAM H3 SING N N 46 7D9 CAO H4 SING N N 47 7D9 CAO H5 SING N N 48 7D9 CAC H6 SING N N 49 7D9 CAC H7 SING N N 50 7D9 CAC H8 SING N N 51 7D9 CAD H9 SING N N 52 7D9 CAD H10 SING N N 53 7D9 CAD H11 SING N N 54 7D9 CAB H12 SING N N 55 7D9 CAB H13 SING N N 56 7D9 CAB H14 SING N N 57 7D9 CAA H15 SING N N 58 7D9 CAA H16 SING N N 59 7D9 CAA H17 SING N N 60 7D9 CAN H18 SING N N 61 7D9 CAQ H19 SING N N 62 7D9 CAQ H20 SING N N 63 7D9 CBE H21 SING N N 64 7D9 OAH H22 SING N N 65 7D9 CBF H23 SING N N 66 7D9 OAI H24 SING N N 67 7D9 CBD H25 SING N N 68 7D9 OAG H26 SING N N 69 7D9 CAP H27 SING N N 70 7D9 CAP H28 SING N N 71 7D9 OAJ H29 SING N N 72 7D9 OAK H30 SING N N 73 7D9 O8 H31 SING N N 74 # 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 7D9 InChI InChI 1.03 "InChI=1S/C22H31N4O12PS/c1-9-5-11-16-15(10(9)2)22(3,4)6-14(40(35,36)37)26(16)17-19(23-21(31)24-20(17)30)25(11)7-12(27)18(29)13(28)8-38-39(32,33)34/h5,12-14,18,27-29H,6-8H2,1-4H3,(H2,32,33,34)(H,35,36,37)(H2,23,24,30,31)/t12-,13+,14+,18-/m0/s1" 7D9 InChIKey InChI 1.03 TZDQUUMSMXVHAK-LWGWVAHUSA-N 7D9 SMILES_CANONICAL CACTVS 3.385 "Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N4[C@@H](CC(C)(C)c(c1C)c24)[S](O)(=O)=O)C(=O)NC(=O)N3" 7D9 SMILES CACTVS 3.385 "Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N4[CH](CC(C)(C)c(c1C)c24)[S](O)(=O)=O)C(=O)NC(=O)N3" 7D9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc2c3c(c1C)C(C[C@H](N3C4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC4=O)S(=O)(=O)O)(C)C" 7D9 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc2c3c(c1C)C(CC(N3C4=C(N2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC4=O)S(=O)(=O)O)(C)C" # 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 7D9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(16~{R})-11,12,14,14-tetramethyl-3,5-bis(oxidanylidene)-8-[(2~{S},3~{S},4~{R})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic 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 7D9 "Create component" 2016-10-10 EBI 7D9 "Initial release" 2017-01-11 RCSB #