data_DZH # _chem_comp.id DZH _chem_comp.name "~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]phenyl]methyl]-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 N6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-06 _chem_comp.pdbx_modified_date 2018-06-15 _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 522.576 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DZH _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 6FO5 _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 DZH C4 C1 C 0 1 N N N 50.303 -0.962 -1.799 8.066 -1.875 1.058 C4 DZH 1 DZH C14 C2 C 0 1 Y N N 57.870 1.892 4.822 -2.276 2.426 1.132 C14 DZH 2 DZH C5 C3 C 0 1 Y N N 52.305 -1.584 -0.541 6.057 -1.138 -0.206 C5 DZH 3 DZH C6 C4 C 0 1 Y N N 51.889 -1.287 0.762 5.819 0.155 0.207 C6 DZH 4 DZH C11 C5 C 0 1 N N N 55.395 -0.711 3.626 1.261 1.397 0.305 C11 DZH 5 DZH C7 C6 C 0 1 Y N N 53.455 -2.327 -0.746 5.231 -1.693 -1.199 C7 DZH 6 DZH C8 C7 C 0 1 Y N N 54.165 -2.770 0.286 4.197 -0.978 -1.752 C8 DZH 7 DZH C9 C8 C 0 1 Y N N 53.729 -2.543 1.579 3.957 0.316 -1.328 C9 DZH 8 DZH C10 C9 C 0 1 Y N N 52.620 -1.821 1.812 4.763 0.870 -0.359 C10 DZH 9 DZH C12 C10 C 0 1 Y N N 56.378 -0.001 4.493 -0.158 1.357 0.812 C12 DZH 10 DZH C13 C11 C 0 1 Y N N 57.028 1.135 4.029 -0.973 2.465 0.672 C13 DZH 11 DZH N1 N1 N 0 1 N N N 51.613 -1.046 -1.651 7.034 -1.981 0.271 N1 DZH 12 DZH N2 N2 N 0 1 N N N 55.831 -2.085 3.296 1.292 0.959 -1.093 N2 DZH 13 DZH C3 C12 C 0 1 N N N 49.476 -1.627 -0.769 8.431 -0.712 1.910 C3 DZH 14 DZH N3 N3 N 0 1 N N N 58.394 3.376 7.721 -5.068 0.765 1.173 N3 DZH 15 DZH C1 C13 C 0 1 N N N 50.769 -0.312 0.952 6.617 0.892 1.234 C1 DZH 16 DZH C2 C14 C 0 1 N N N 49.417 -0.848 0.577 8.085 0.600 1.250 C2 DZH 17 DZH O1 O1 O 0 1 N N N 49.778 -0.450 -2.784 8.810 -2.832 1.105 O1 DZH 18 DZH S1 S1 S 0 1 N N N 54.672 -3.161 2.941 2.632 1.248 -2.021 S1 DZH 19 DZH O2 O2 O 0 1 N N N 53.809 -3.243 4.059 2.964 2.617 -1.833 O2 DZH 20 DZH O3 O3 O 0 1 N N N 55.381 -4.343 2.489 2.367 0.680 -3.296 O3 DZH 21 DZH C15 C15 C 0 1 Y N N 58.139 1.479 6.127 -2.764 1.281 1.732 C15 DZH 22 DZH C16 C16 C 0 1 Y N N 57.493 0.338 6.589 -1.950 0.171 1.868 C16 DZH 23 DZH C17 C17 C 0 1 Y N N 56.641 -0.428 5.784 -0.649 0.208 1.403 C17 DZH 24 DZH C18 C18 C 0 1 N N N 59.078 2.265 7.009 -4.182 1.241 2.239 C18 DZH 25 DZH C19 C19 C 0 1 N N N 58.345 4.593 7.091 -5.629 1.645 0.322 C19 DZH 26 DZH C20 C20 C 0 1 Y N N 57.843 3.235 8.977 -5.323 -0.590 1.039 C20 DZH 27 DZH C21 C21 C 0 1 Y N N 57.181 4.256 9.592 -6.166 -1.017 0.021 C21 DZH 28 DZH C22 C22 C 0 1 N N N 57.058 5.547 9.010 -6.737 -0.059 -0.845 C22 DZH 29 DZH N4 N4 N 0 1 N N N 57.685 5.609 7.758 -6.443 1.246 -0.670 N4 DZH 30 DZH N5 N5 N 0 1 Y N N 57.841 2.111 9.715 -4.923 -1.678 1.703 N5 DZH 31 DZH C23 C23 C 0 1 Y N N 57.180 2.466 10.814 -5.459 -2.746 1.169 C23 DZH 32 DZH N6 N6 N 0 1 Y N N 56.757 3.730 10.795 -6.235 -2.391 0.126 N6 DZH 33 DZH O4 O4 O 0 1 N N N 56.473 6.537 9.471 -7.480 -0.408 -1.745 O4 DZH 34 DZH O5 O5 O 0 1 N N N 58.799 4.806 5.983 -5.394 2.830 0.456 O5 DZH 35 DZH C24 C24 C 0 1 N N N 55.850 4.390 11.771 -7.006 -3.294 -0.733 C24 DZH 36 DZH C25 C25 C 0 1 N N N 54.425 4.282 11.294 -6.187 -3.634 -1.980 C25 DZH 37 DZH H1 H1 H 0 1 N N N 58.316 2.796 4.434 -2.912 3.293 1.026 H1 DZH 38 DZH H2 H2 H 0 1 N N N 55.273 -0.144 2.691 1.644 2.415 0.376 H2 DZH 39 DZH H3 H3 H 0 1 N N N 54.431 -0.762 4.153 1.881 0.733 0.907 H3 DZH 40 DZH H4 H4 H 0 1 N N N 53.778 -2.548 -1.753 5.414 -2.703 -1.534 H4 DZH 41 DZH H5 H5 H 0 1 N N N 55.085 -3.309 0.115 3.575 -1.424 -2.514 H5 DZH 42 DZH H6 H6 H 0 1 N N N 52.295 -1.655 2.828 4.573 1.881 -0.030 H6 DZH 43 DZH H7 H7 H 0 1 N N N 56.869 1.440 3.005 -0.592 3.360 0.203 H7 DZH 44 DZH H8 H8 H 0 1 N N N 52.173 -0.693 -2.401 6.926 -2.885 -0.063 H8 DZH 45 DZH H9 H9 H 0 1 N N N 56.339 -2.437 4.082 0.527 0.501 -1.474 H9 DZH 46 DZH H10 H10 H 0 1 N N N 48.452 -1.729 -1.157 7.897 -0.785 2.857 H10 DZH 47 DZH H11 H11 H 0 1 N N N 49.896 -2.625 -0.576 9.503 -0.739 2.106 H11 DZH 48 DZH H12 H12 H 0 1 N N N 50.973 0.573 0.332 6.483 1.961 1.067 H12 DZH 49 DZH H13 H13 H 0 1 N N N 50.742 -0.019 2.012 6.213 0.649 2.217 H13 DZH 50 DZH H14 H14 H 0 1 N N N 48.713 -0.009 0.476 8.594 1.404 1.781 H14 DZH 51 DZH H15 H15 H 0 1 N N N 49.067 -1.526 1.369 8.448 0.581 0.222 H15 DZH 52 DZH H16 H16 H 0 1 N N N 57.655 0.030 7.611 -2.331 -0.724 2.338 H16 DZH 53 DZH H17 H17 H 0 1 N N N 56.197 -1.336 6.163 -0.012 -0.657 1.513 H17 DZH 54 DZH H18 H18 H 0 1 N N N 59.515 1.584 7.754 -4.487 2.241 2.545 H18 DZH 55 DZH H19 H19 H 0 1 N N N 59.879 2.687 6.384 -4.245 0.565 3.092 H19 DZH 56 DZH H20 H20 H 0 1 N N N 57.651 6.493 7.292 -6.830 1.907 -1.265 H20 DZH 57 DZH H21 H21 H 0 1 N N N 57.003 1.795 11.641 -5.302 -3.758 1.512 H21 DZH 58 DZH H22 H22 H 0 1 N N N 55.946 3.898 12.750 -7.233 -4.209 -0.187 H22 DZH 59 DZH H23 H23 H 0 1 N N N 56.124 5.451 11.865 -7.935 -2.808 -1.030 H23 DZH 60 DZH H24 H24 H 0 1 N N N 53.757 4.771 12.018 -5.960 -2.718 -2.526 H24 DZH 61 DZH H25 H25 H 0 1 N N N 54.328 4.774 10.315 -5.258 -4.120 -1.683 H25 DZH 62 DZH H26 H26 H 0 1 N N N 54.149 3.221 11.200 -6.761 -4.305 -2.619 H26 DZH 63 # 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 DZH O1 C4 DOUB N N 1 DZH C4 N1 SING N N 2 DZH C4 C3 SING N N 3 DZH N1 C5 SING N N 4 DZH C3 C2 SING N N 5 DZH C7 C5 DOUB Y N 6 DZH C7 C8 SING Y N 7 DZH C5 C6 SING Y N 8 DZH C8 C9 DOUB Y N 9 DZH C2 C1 SING N N 10 DZH C6 C1 SING N N 11 DZH C6 C10 DOUB Y N 12 DZH C9 C10 SING Y N 13 DZH C9 S1 SING N N 14 DZH O3 S1 DOUB N N 15 DZH S1 N2 SING N N 16 DZH S1 O2 DOUB N N 17 DZH N2 C11 SING N N 18 DZH C11 C12 SING N N 19 DZH C13 C12 DOUB Y N 20 DZH C13 C14 SING Y N 21 DZH C12 C17 SING Y N 22 DZH C14 C15 DOUB Y N 23 DZH C17 C16 DOUB Y N 24 DZH O5 C19 DOUB N N 25 DZH C15 C16 SING Y N 26 DZH C15 C18 SING N N 27 DZH C18 N3 SING N N 28 DZH C19 N3 SING N N 29 DZH C19 N4 SING N N 30 DZH N3 C20 SING N N 31 DZH N4 C22 SING N N 32 DZH C20 C21 DOUB Y N 33 DZH C20 N5 SING Y N 34 DZH C22 O4 DOUB N N 35 DZH C22 C21 SING N N 36 DZH C21 N6 SING Y N 37 DZH N5 C23 DOUB Y N 38 DZH N6 C23 SING Y N 39 DZH N6 C24 SING N N 40 DZH C25 C24 SING N N 41 DZH C14 H1 SING N N 42 DZH C11 H2 SING N N 43 DZH C11 H3 SING N N 44 DZH C7 H4 SING N N 45 DZH C8 H5 SING N N 46 DZH C10 H6 SING N N 47 DZH C13 H7 SING N N 48 DZH N1 H8 SING N N 49 DZH N2 H9 SING N N 50 DZH C3 H10 SING N N 51 DZH C3 H11 SING N N 52 DZH C1 H12 SING N N 53 DZH C1 H13 SING N N 54 DZH C2 H14 SING N N 55 DZH C2 H15 SING N N 56 DZH C16 H16 SING N N 57 DZH C17 H17 SING N N 58 DZH C18 H18 SING N N 59 DZH C18 H19 SING N N 60 DZH N4 H20 SING N N 61 DZH C23 H21 SING N N 62 DZH C24 H22 SING N N 63 DZH C24 H23 SING N N 64 DZH C25 H24 SING N N 65 DZH C25 H25 SING N N 66 DZH C25 H26 SING N N 67 # 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 DZH InChI InChI 1.03 "InChI=1S/C25H26N6O5S/c1-2-30-15-26-23-22(30)24(33)29-25(34)31(23)14-17-8-6-16(7-9-17)13-27-37(35,36)19-10-11-20-18(12-19)4-3-5-21(32)28-20/h6-12,15,27H,2-5,13-14H2,1H3,(H,28,32)(H,29,33,34)" DZH InChIKey InChI 1.03 GUZDPSZLHQZPSV-UHFFFAOYSA-N DZH SMILES_CANONICAL CACTVS 3.385 "CCn1cnc2N(Cc3ccc(CN[S](=O)(=O)c4ccc5NC(=O)CCCc5c4)cc3)C(=O)NC(=O)c12" DZH SMILES CACTVS 3.385 "CCn1cnc2N(Cc3ccc(CN[S](=O)(=O)c4ccc5NC(=O)CCCc5c4)cc3)C(=O)NC(=O)c12" DZH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCn1cnc2c1C(=O)NC(=O)N2Cc3ccc(cc3)CNS(=O)(=O)c4ccc5c(c4)CCCC(=O)N5" DZH SMILES "OpenEye OEToolkits" 2.0.6 "CCn1cnc2c1C(=O)NC(=O)N2Cc3ccc(cc3)CNS(=O)(=O)c4ccc5c(c4)CCCC(=O)N5" # 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 DZH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[4-[[7-ethyl-2,6-bis(oxidanylidene)purin-3-yl]methyl]phenyl]methyl]-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DZH "Create component" 2018-02-06 RCSB DZH "Initial release" 2018-06-20 RCSB #