data_8M9 # _chem_comp.id 8M9 _chem_comp.name "4-chloranyl-1-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H15 Cl N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-04 _chem_comp.pdbx_modified_date 2017-08-25 _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 318.762 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8M9 _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 5Y3O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 8M9 C10 C1 C 0 1 N N N 6.762 7.662 21.537 0.627 -1.051 1.865 C10 8M9 1 8M9 C13 C2 C 0 1 Y N N 7.721 3.933 21.034 3.237 0.403 -0.439 C13 8M9 2 8M9 C15 C3 C 0 1 Y N N 5.454 4.372 20.310 3.398 -1.981 -0.368 C15 8M9 3 8M9 C17 C4 C 0 1 N N N 9.082 5.879 21.964 1.466 1.551 0.933 C17 8M9 4 8M9 C20 C5 C 0 1 N N N 6.304 2.000 20.089 5.005 -0.729 -1.828 C20 8M9 5 8M9 N01 N1 N 0 1 Y N N 8.656 9.121 23.647 -1.353 1.176 0.827 N01 8M9 6 8M9 C02 C6 C 0 1 Y N N 9.323 9.651 24.682 -2.301 1.939 0.312 C02 8M9 7 8M9 N03 N2 N 0 1 Y N N 8.937 9.465 25.946 -3.349 1.437 -0.333 N03 8M9 8 8M9 C04 C7 C 0 1 Y N N 7.835 8.717 26.221 -3.493 0.133 -0.492 C04 8M9 9 8M9 C05 C8 C 0 1 Y N N 7.089 8.130 25.146 -2.515 -0.718 0.035 C05 8M9 10 8M9 C06 C9 C 0 1 Y N N 7.541 8.358 23.816 -1.416 -0.148 0.714 C06 8M9 11 8M9 C07 C10 C 0 1 Y N N 5.896 7.293 24.997 -2.315 -2.161 0.071 C07 8M9 12 8M9 N08 N3 N 0 1 Y N N 5.726 7.090 23.678 -1.204 -2.390 0.711 N08 8M9 13 8M9 N09 N4 N 0 1 Y N N 6.661 7.704 22.988 -0.628 -1.182 1.120 N09 8M9 14 8M9 C11 C11 C 0 1 Y N N 6.688 6.154 21.155 1.776 -0.936 0.897 C11 8M9 15 8M9 C12 C12 C 0 1 Y N N 7.794 5.308 21.374 2.174 0.309 0.455 C12 8M9 16 8M9 C14 C13 C 0 1 Y N N 6.497 3.470 20.488 3.855 -0.774 -0.856 C14 8M9 17 8M9 N16 N5 N 0 1 Y N N 5.583 5.665 20.648 2.390 -2.028 0.483 N16 8M9 18 8M9 O18 O1 O 0 1 N N N 8.817 3.065 21.254 3.657 1.610 -0.896 O18 8M9 19 8M9 C19 C14 C 0 1 N N N 9.695 2.890 20.170 4.671 2.273 -0.139 C19 8M9 20 8M9 CL1 CL1 CL 0 0 N N N 7.327 8.472 27.881 -4.866 -0.511 -1.336 CL21 8M9 21 8M9 N22 N6 N 0 1 N N N 10.474 10.433 24.425 -2.200 3.313 0.451 N22 8M9 22 8M9 H1 H1 H 0 1 N N N 7.717 8.095 21.206 0.587 -0.158 2.489 H1 8M9 23 8M9 H2 H2 H 0 1 N N N 5.930 8.216 21.078 0.768 -1.929 2.496 H2 8M9 24 8M9 H3 H3 H 0 1 N N N 4.521 4.025 19.891 3.871 -2.898 -0.686 H3 8M9 25 8M9 H4 H4 H 0 1 N N N 9.735 6.228 21.151 0.639 1.779 0.261 H4 8M9 26 8M9 H5 H5 H 0 1 N N N 8.839 6.723 22.627 1.081 1.385 1.939 H5 8M9 27 8M9 H6 H6 H 0 1 N N N 9.599 5.098 22.540 2.166 2.386 0.946 H6 8M9 28 8M9 H7 H7 H 0 1 N N N 6.604 1.862 19.040 4.623 -0.786 -2.847 H7 8M9 29 8M9 H8 H8 H 0 1 N N N 6.924 1.361 20.735 5.555 0.203 -1.697 H8 8M9 30 8M9 H9 H9 H 0 1 N N N 5.246 1.724 20.207 5.671 -1.573 -1.642 H9 8M9 31 8M9 H10 H10 H 0 1 N N N 5.273 6.912 25.793 -2.970 -2.906 -0.356 H10 8M9 32 8M9 H11 H11 H 0 1 N N N 10.501 2.199 20.458 4.309 2.454 0.873 H11 8M9 33 8M9 H12 H12 H 0 1 N N N 9.143 2.473 19.315 5.563 1.648 -0.100 H12 8M9 34 8M9 H13 H13 H 0 1 N N N 10.128 3.861 19.888 4.915 3.224 -0.613 H13 8M9 35 8M9 H14 H14 H 0 1 N N N 10.633 10.479 23.439 -1.443 3.698 0.919 H14 8M9 36 8M9 H15 H15 H 0 1 N N N 10.337 11.356 24.784 -2.886 3.889 0.080 H15 8M9 37 # 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 8M9 C20 C14 SING N N 1 8M9 C19 O18 SING N N 2 8M9 C15 C14 DOUB Y N 3 8M9 C15 N16 SING Y N 4 8M9 C14 C13 SING Y N 5 8M9 N16 C11 DOUB Y N 6 8M9 C13 O18 SING N N 7 8M9 C13 C12 DOUB Y N 8 8M9 C11 C12 SING Y N 9 8M9 C11 C10 SING N N 10 8M9 C12 C17 SING N N 11 8M9 C10 N09 SING N N 12 8M9 N09 N08 SING Y N 13 8M9 N09 C06 SING Y N 14 8M9 N01 C06 DOUB Y N 15 8M9 N01 C02 SING Y N 16 8M9 N08 C07 DOUB Y N 17 8M9 C06 C05 SING Y N 18 8M9 N22 C02 SING N N 19 8M9 C02 N03 DOUB Y N 20 8M9 C07 C05 SING Y N 21 8M9 C05 C04 DOUB Y N 22 8M9 N03 C04 SING Y N 23 8M9 C04 CL1 SING N N 24 8M9 C10 H1 SING N N 25 8M9 C10 H2 SING N N 26 8M9 C15 H3 SING N N 27 8M9 C17 H4 SING N N 28 8M9 C17 H5 SING N N 29 8M9 C17 H6 SING N N 30 8M9 C20 H7 SING N N 31 8M9 C20 H8 SING N N 32 8M9 C20 H9 SING N N 33 8M9 C07 H10 SING N N 34 8M9 C19 H11 SING N N 35 8M9 C19 H12 SING N N 36 8M9 C19 H13 SING N N 37 8M9 N22 H14 SING N N 38 8M9 N22 H15 SING N N 39 # 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 8M9 InChI InChI 1.03 "InChI=1S/C14H15ClN6O/c1-7-4-17-10(8(2)11(7)22-3)6-21-13-9(5-18-21)12(15)19-14(16)20-13/h4-5H,6H2,1-3H3,(H2,16,19,20)" 8M9 InChIKey InChI 1.03 IKGRZHVFOMUXCQ-UHFFFAOYSA-N 8M9 SMILES_CANONICAL CACTVS 3.385 "COc1c(C)cnc(Cn2ncc3c(Cl)nc(N)nc23)c1C" 8M9 SMILES CACTVS 3.385 "COc1c(C)cnc(Cn2ncc3c(Cl)nc(N)nc23)c1C" 8M9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cnc(c(c1OC)C)Cn2c3c(cn2)c(nc(n3)N)Cl" 8M9 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cnc(c(c1OC)C)Cn2c3c(cn2)c(nc(n3)N)Cl" # 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 8M9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-chloranyl-1-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8M9 "Create component" 2017-08-04 PDBJ 8M9 "Initial release" 2017-08-30 RCSB #