data_OJ5 # _chem_comp.id OJ5 _chem_comp.name "4-[5-(3-chlorophenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H15 Cl N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-13 _chem_comp.pdbx_modified_date 2020-04-24 _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 314.770 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OJ5 _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 6YAT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 OJ5 N1 N1 N 0 1 Y N N 0.149 3.216 19.122 -4.190 0.075 0.454 N1 OJ5 1 OJ5 C2 C1 C 0 1 Y N N 5.995 6.939 18.665 2.274 2.522 -1.544 C2 OJ5 2 OJ5 N3 N2 N 0 1 N N N 2.087 6.783 20.090 -0.406 -1.363 -0.193 N3 OJ5 3 OJ5 C4 C2 C 0 1 Y N N 4.248 5.637 17.635 0.396 1.755 -0.259 C4 OJ5 4 OJ5 C5 C3 C 0 1 Y N N 3.077 4.728 17.748 -1.067 1.716 -0.021 C5 OJ5 5 OJ5 C6 C4 C 0 1 Y N N 2.917 3.586 17.017 -1.892 2.780 0.136 C6 OJ5 6 OJ5 CL CL1 CL 0 0 N N N 6.715 6.868 14.741 3.701 0.224 1.398 CL OJ5 7 OJ5 C C5 C 0 1 Y N N 5.951 6.662 16.302 2.622 1.090 0.350 C OJ5 8 OJ5 C15 C6 C 0 1 Y N N 4.799 5.906 16.387 1.261 1.058 0.584 C15 OJ5 9 OJ5 C3 C7 C 0 1 Y N N 4.856 6.159 18.774 0.911 2.489 -1.326 C3 OJ5 10 OJ5 C1 C8 C 0 1 Y N N 6.550 7.202 17.423 3.128 1.825 -0.708 C1 OJ5 11 OJ5 C14 C9 C 0 1 Y N N 1.960 4.757 18.684 -1.906 0.516 0.091 C14 OJ5 12 OJ5 C7 C10 C 0 1 Y N N 1.235 3.593 18.458 -3.216 0.975 0.314 C7 OJ5 13 OJ5 N N3 N 0 1 Y N N 1.813 2.902 17.431 -3.173 2.343 0.335 N OJ5 14 OJ5 C9 C11 C 0 1 Y N N 1.437 5.608 19.692 -1.678 -0.865 0.025 C9 OJ5 15 OJ5 N2 N4 N 0 1 Y N N 0.312 5.295 20.357 -2.714 -1.684 0.177 N2 OJ5 16 OJ5 C8 C12 C 0 1 Y N N -0.247 4.114 20.030 -3.930 -1.212 0.385 C8 OJ5 17 OJ5 C13 C13 C 0 1 N N N 2.297 7.847 19.107 -0.003 -2.271 0.891 C13 OJ5 18 OJ5 C12 C14 C 0 1 N N N 3.260 8.864 19.662 1.429 -2.751 0.641 C12 OJ5 19 OJ5 O O1 O 0 1 N N N 2.789 9.413 20.880 1.500 -3.376 -0.644 O OJ5 20 OJ5 C11 C15 C 0 1 N N N 2.628 8.383 21.834 1.115 -2.520 -1.722 C11 OJ5 21 OJ5 C10 C16 C 0 1 N N N 1.646 7.349 21.369 -0.321 -2.038 -1.496 C10 OJ5 22 OJ5 H1 H1 H 0 1 N N N 6.454 7.345 19.554 2.674 3.090 -2.371 H1 OJ5 23 OJ5 H2 H2 H 0 1 N N N 3.574 3.269 16.221 -1.585 3.815 0.107 H2 OJ5 24 OJ5 H3 H3 H 0 1 N N N 4.330 5.527 15.491 0.868 0.495 1.417 H3 OJ5 25 OJ5 H4 H4 H 0 1 N N N 4.437 5.954 19.748 0.246 3.031 -1.982 H4 OJ5 26 OJ5 H5 H5 H 0 1 N N N 7.433 7.817 17.333 4.193 1.854 -0.883 H5 OJ5 27 OJ5 H6 H6 H 0 1 N N N 1.482 2.040 17.048 -3.941 2.920 0.472 H6 OJ5 28 OJ5 H7 H7 H 0 1 N N N -1.141 3.856 20.578 -4.744 -1.912 0.504 H7 OJ5 29 OJ5 H8 H8 H 0 1 N N N 1.337 8.335 18.885 -0.049 -1.744 1.844 H8 OJ5 30 OJ5 H9 H9 H 0 1 N N N 2.711 7.416 18.184 -0.675 -3.129 0.916 H9 OJ5 31 OJ5 H10 H10 H 0 1 N N N 4.230 8.378 19.841 2.109 -1.900 0.669 H10 OJ5 32 OJ5 H11 H11 H 0 1 N N N 3.386 9.675 18.929 1.712 -3.469 1.411 H11 OJ5 33 OJ5 H12 H12 H 0 1 N N N 3.601 7.900 22.005 1.785 -1.662 -1.763 H12 OJ5 34 OJ5 H13 H13 H 0 1 N N N 2.266 8.822 22.775 1.171 -3.070 -2.662 H13 OJ5 35 OJ5 H14 H14 H 0 1 N N N 0.658 7.816 21.240 -0.998 -2.892 -1.509 H14 OJ5 36 OJ5 H15 H15 H 0 1 N N N 1.578 6.547 22.119 -0.599 -1.340 -2.286 H15 OJ5 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 OJ5 CL C SING N N 1 OJ5 C C15 DOUB Y N 2 OJ5 C C1 SING Y N 3 OJ5 C15 C4 SING Y N 4 OJ5 C6 N SING Y N 5 OJ5 C6 C5 DOUB Y N 6 OJ5 C1 C2 DOUB Y N 7 OJ5 N C7 SING Y N 8 OJ5 C4 C5 SING N N 9 OJ5 C4 C3 DOUB Y N 10 OJ5 C5 C14 SING Y N 11 OJ5 C7 C14 DOUB Y N 12 OJ5 C7 N1 SING Y N 13 OJ5 C2 C3 SING Y N 14 OJ5 C14 C9 SING Y N 15 OJ5 C13 C12 SING N N 16 OJ5 C13 N3 SING N N 17 OJ5 N1 C8 DOUB Y N 18 OJ5 C12 O SING N N 19 OJ5 C9 N3 SING N N 20 OJ5 C9 N2 DOUB Y N 21 OJ5 C8 N2 SING Y N 22 OJ5 N3 C10 SING N N 23 OJ5 O C11 SING N N 24 OJ5 C10 C11 SING N N 25 OJ5 C2 H1 SING N N 26 OJ5 C6 H2 SING N N 27 OJ5 C15 H3 SING N N 28 OJ5 C3 H4 SING N N 29 OJ5 C1 H5 SING N N 30 OJ5 N H6 SING N N 31 OJ5 C8 H7 SING N N 32 OJ5 C13 H8 SING N N 33 OJ5 C13 H9 SING N N 34 OJ5 C12 H10 SING N N 35 OJ5 C12 H11 SING N N 36 OJ5 C11 H12 SING N N 37 OJ5 C11 H13 SING N N 38 OJ5 C10 H14 SING N N 39 OJ5 C10 H15 SING N N 40 # # 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 OJ5 InChI InChI 1.03 "InChI=1S/C16H15ClN4O/c17-12-3-1-2-11(8-12)13-9-18-15-14(13)16(20-10-19-15)21-4-6-22-7-5-21/h1-3,8-10H,4-7H2,(H,18,19,20)" OJ5 InChIKey InChI 1.03 ONFLVQULIQDDSN-UHFFFAOYSA-N OJ5 SMILES_CANONICAL CACTVS 3.385 "Clc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23" OJ5 SMILES CACTVS 3.385 "Clc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23" OJ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)c2c[nH]c3c2c(ncn3)N4CCOCC4" OJ5 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Cl)c2c[nH]c3c2c(ncn3)N4CCOCC4" # _pdbx_chem_comp_identifier.comp_id OJ5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-[5-(3-chlorophenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OJ5 "Create component" 2020-03-13 PDBE OJ5 "Initial release" 2020-04-29 RCSB ##