data_9CH # _chem_comp.id 9CH _chem_comp.name "7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-yl-purine-2,6-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 Cl2 N8 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-06 _chem_comp.pdbx_modified_date 2018-03-29 _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 491.331 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9CH _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 5NWH _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 9CH C14 C1 C 0 1 Y N N 13.286 -14.639 -15.724 3.119 1.297 0.103 C14 9CH 1 9CH C10 C2 C 0 1 Y N N 13.136 -14.345 -12.143 -0.298 1.279 1.223 C10 9CH 2 9CH C13 C3 C 0 1 Y N N 13.274 -14.827 -14.269 1.705 1.530 0.469 C13 9CH 3 9CH C01 C4 C 0 1 N N N 8.916 -15.548 -7.000 -4.313 -3.024 -2.121 C01 9CH 4 9CH N02 N1 N 0 1 N N N 9.251 -14.854 -8.152 -3.326 -2.785 -1.065 N02 9CH 5 9CH C03 C5 C 0 1 N N N 8.267 -14.278 -8.886 -2.547 -3.793 -0.631 C03 9CH 6 9CH N04 N2 N 0 1 N N N 8.541 -13.611 -9.999 -1.631 -3.611 0.335 N04 9CH 7 9CH C05 C6 C 0 1 N N N 7.464 -12.996 -10.790 -0.808 -4.741 0.772 C05 9CH 8 9CH C06 C7 C 0 1 N N N 9.815 -13.499 -10.398 -1.457 -2.402 0.908 C06 9CH 9 9CH C07 C8 C 0 1 Y N N 10.868 -14.070 -9.651 -2.249 -1.319 0.486 C07 9CH 10 9CH N08 N3 N 0 1 Y N N 12.237 -14.153 -9.800 -2.337 0.019 0.844 N08 9CH 11 9CH C09 C9 C 0 1 N N N 13.009 -13.516 -10.908 -1.537 0.706 1.861 C09 9CH 12 9CH N11 N4 N 0 1 Y N N 13.317 -15.668 -12.234 -0.181 2.467 0.700 N11 9CH 13 9CH N12 N5 N 0 1 Y N N 13.404 -15.986 -13.566 1.013 2.622 0.247 N12 9CH 14 9CH C15 C10 C 0 1 Y N N 13.391 -15.696 -16.566 3.848 2.296 -0.544 C15 9CH 15 9CH C16 C11 C 0 1 Y N N 13.377 -15.468 -17.925 5.167 2.074 -0.883 C16 9CH 16 9CH C17 C12 C 0 1 Y N N 13.281 -14.129 -18.405 5.767 0.863 -0.583 C17 9CH 17 9CH CL1 CL1 CL 0 0 N N N 13.271 -13.811 -20.092 7.427 0.592 -1.013 CL18 9CH 18 9CH C19 C13 C 0 1 Y N N 13.182 -13.120 -17.554 5.049 -0.133 0.059 C19 9CH 19 9CH CL2 CL2 CL 0 0 N N N 13.043 -11.517 -18.173 5.810 -1.648 0.432 CL20 9CH 20 9CH C21 C14 C 0 1 Y N N 13.187 -13.336 -16.196 3.730 0.080 0.407 C21 9CH 21 9CH O22 O1 O 0 1 Y N N 13.102 -13.809 -13.422 0.889 0.660 1.097 O22 9CH 22 9CH C23 C15 C 0 1 Y N N 12.747 -14.837 -8.787 -3.308 0.569 0.068 C23 9CH 23 9CH N24 N6 N 0 1 N N N 14.135 -15.113 -8.602 -3.709 1.885 0.109 N24 9CH 24 9CH C25 C16 C 0 1 N N N 14.883 -15.714 -9.654 -5.110 1.995 0.539 C25 9CH 25 9CH C26 C17 C 0 1 N N N 16.348 -15.356 -9.588 -5.492 3.473 0.648 C26 9CH 26 9CH N27 N7 N 0 1 N N N 16.865 -15.452 -8.260 -5.290 4.127 -0.652 N27 9CH 27 9CH C28 C18 C 0 1 N N N 16.087 -14.808 -7.242 -3.889 4.016 -1.082 C28 9CH 28 9CH C29 C19 C 0 1 N N N 14.661 -15.282 -7.303 -3.507 2.538 -1.191 C29 9CH 29 9CH N30 N8 N 0 1 Y N N 11.736 -15.231 -7.971 -3.805 -0.354 -0.730 N30 9CH 30 9CH C31 C20 C 0 1 Y N N 10.558 -14.762 -8.507 -3.191 -1.519 -0.518 C31 9CH 31 9CH O32 O2 O 0 1 N N N 10.062 -12.833 -11.515 -0.622 -2.249 1.783 O32 9CH 32 9CH O33 O3 O 0 1 N N N 7.018 -14.372 -8.516 -2.676 -4.897 -1.125 O33 9CH 33 9CH H1 H1 H 0 1 N N N 9.829 -15.947 -6.533 -4.271 -4.069 -2.427 H1 9CH 34 9CH H2 H2 H 0 1 N N N 8.411 -14.869 -6.297 -5.311 -2.796 -1.744 H2 9CH 35 9CH H3 H3 H 0 1 N N N 8.242 -16.379 -7.256 -4.093 -2.386 -2.976 H3 9CH 36 9CH H4 H4 H 0 1 N N N 6.495 -13.194 -10.308 -1.082 -5.631 0.205 H4 9CH 37 9CH H5 H5 H 0 1 N N N 7.628 -11.910 -10.851 0.244 -4.512 0.602 H5 9CH 38 9CH H6 H6 H 0 1 N N N 7.463 -13.424 -11.803 -0.973 -4.922 1.834 H6 9CH 39 9CH H7 H7 H 0 1 N N N 14.021 -13.298 -10.537 -1.251 -0.003 2.638 H7 9CH 40 9CH H8 H8 H 0 1 N N N 12.506 -12.575 -11.178 -2.124 1.511 2.303 H8 9CH 41 9CH H9 H9 H 0 1 N N N 13.484 -16.700 -16.178 3.381 3.241 -0.778 H9 9CH 42 9CH H10 H10 H 0 1 N N N 13.438 -16.294 -18.618 5.732 2.847 -1.383 H10 9CH 43 9CH H11 H11 H 0 1 N N N 13.115 -12.507 -15.508 3.171 -0.697 0.908 H11 9CH 44 9CH H12 H12 H 0 1 N N N 14.478 -15.372 -10.618 -5.754 1.506 -0.192 H12 9CH 45 9CH H13 H13 H 0 1 N N N 14.782 -16.807 -9.581 -5.231 1.515 1.510 H13 9CH 46 9CH H14 H14 H 0 1 N N N 16.911 -16.042 -10.238 -6.539 3.557 0.939 H14 9CH 47 9CH H15 H15 H 0 1 N N N 16.477 -14.324 -9.945 -4.866 3.956 1.399 H15 9CH 48 9CH H16 H16 H 0 1 N N N 16.934 -16.422 -8.027 -5.913 3.746 -1.349 H16 9CH 49 9CH H18 H18 H 0 1 N N N 16.509 -15.049 -6.255 -3.767 4.496 -2.053 H18 9CH 50 9CH H19 H19 H 0 1 N N N 16.115 -13.719 -7.397 -3.245 4.505 -0.351 H19 9CH 51 9CH H20 H20 H 0 1 N N N 14.057 -14.702 -6.590 -2.459 2.454 -1.482 H20 9CH 52 9CH H21 H21 H 0 1 N N N 14.623 -16.348 -7.034 -4.132 2.055 -1.942 H21 9CH 53 # 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 9CH CL1 C17 SING N N 1 9CH C17 C16 DOUB Y N 2 9CH C17 C19 SING Y N 3 9CH CL2 C19 SING N N 4 9CH C16 C15 SING Y N 5 9CH C19 C21 DOUB Y N 6 9CH C15 C14 DOUB Y N 7 9CH C21 C14 SING Y N 8 9CH C14 C13 SING N N 9 9CH C13 N12 DOUB Y N 10 9CH C13 O22 SING Y N 11 9CH N12 N11 SING Y N 12 9CH O22 C10 SING Y N 13 9CH N11 C10 DOUB Y N 14 9CH C10 C09 SING N N 15 9CH O32 C06 DOUB N N 16 9CH C09 N08 SING N N 17 9CH C05 N04 SING N N 18 9CH C06 N04 SING N N 19 9CH C06 C07 SING N N 20 9CH N04 C03 SING N N 21 9CH N08 C07 SING Y N 22 9CH N08 C23 SING Y N 23 9CH C25 C26 SING N N 24 9CH C25 N24 SING N N 25 9CH C07 C31 DOUB Y N 26 9CH C26 N27 SING N N 27 9CH C03 O33 DOUB N N 28 9CH C03 N02 SING N N 29 9CH C23 N24 SING N N 30 9CH C23 N30 DOUB Y N 31 9CH N24 C29 SING N N 32 9CH C31 N02 SING N N 33 9CH C31 N30 SING Y N 34 9CH N27 C28 SING N N 35 9CH N02 C01 SING N N 36 9CH C29 C28 SING N N 37 9CH C01 H1 SING N N 38 9CH C01 H2 SING N N 39 9CH C01 H3 SING N N 40 9CH C05 H4 SING N N 41 9CH C05 H5 SING N N 42 9CH C05 H6 SING N N 43 9CH C09 H7 SING N N 44 9CH C09 H8 SING N N 45 9CH C15 H9 SING N N 46 9CH C16 H10 SING N N 47 9CH C21 H11 SING N N 48 9CH C25 H12 SING N N 49 9CH C25 H13 SING N N 50 9CH C26 H14 SING N N 51 9CH C26 H15 SING N N 52 9CH N27 H16 SING N N 53 9CH C28 H18 SING N N 54 9CH C28 H19 SING N N 55 9CH C29 H20 SING N N 56 9CH C29 H21 SING N N 57 # 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 9CH InChI InChI 1.03 "InChI=1S/C20H20Cl2N8O3/c1-27-16-15(18(31)28(2)20(27)32)30(19(24-16)29-7-5-23-6-8-29)10-14-25-26-17(33-14)11-3-4-12(21)13(22)9-11/h3-4,9,23H,5-8,10H2,1-2H3" 9CH InChIKey InChI 1.03 QXCXMVYVUHVFLP-UHFFFAOYSA-N 9CH SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(C)c2nc(N3CCNCC3)n(Cc4oc(nn4)c5ccc(Cl)c(Cl)c5)c2C1=O" 9CH SMILES CACTVS 3.385 "CN1C(=O)N(C)c2nc(N3CCNCC3)n(Cc4oc(nn4)c5ccc(Cl)c(Cl)c5)c2C1=O" 9CH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1c2c(n(c(n2)N3CCNCC3)Cc4nnc(o4)c5ccc(c(c5)Cl)Cl)C(=O)N(C1=O)C" 9CH SMILES "OpenEye OEToolkits" 2.0.6 "CN1c2c(n(c(n2)N3CCNCC3)Cc4nnc(o4)c5ccc(c(c5)Cl)Cl)C(=O)N(C1=O)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 9CH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "7-[[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,3-dimethyl-8-piperazin-1-yl-purine-2,6-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9CH "Create component" 2017-05-06 EBI 9CH "Initial release" 2018-04-04 RCSB #