data_3JA # _chem_comp.id 3JA _chem_comp.name "5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-25 _chem_comp.pdbx_modified_date 2015-03-13 _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 284.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3JA _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 4W8D _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 3JA N3 N1 N 0 1 Y N N 16.814 -37.168 18.068 2.264 2.874 -0.064 N3 3JA 1 3JA C4 C1 C 0 1 Y N N 18.641 -35.126 14.508 -1.750 0.640 -1.171 C4 3JA 2 3JA N2 N2 N 0 1 Y N N 19.442 -34.182 13.968 -3.033 0.630 -0.924 N2 3JA 3 3JA C7 C2 C 0 1 Y N N 16.203 -36.008 18.543 2.604 1.552 0.031 C7 3JA 4 3JA C6 C3 C 0 1 Y N N 17.616 -36.844 16.997 0.903 3.006 -0.168 C6 3JA 5 3JA C9 C4 C 0 1 Y N N 16.101 -33.618 18.211 1.488 -0.591 0.058 C9 3JA 6 3JA C13 C5 C 0 1 N N N 16.553 -31.219 15.341 -0.905 -3.121 -1.152 C13 3JA 7 3JA C8 C6 C 0 1 Y N N 16.633 -34.904 17.757 1.413 0.807 -0.021 C8 3JA 8 3JA N5 N3 N 0 1 Y N N 15.378 -35.933 19.624 3.759 0.898 0.153 N5 3JA 9 3JA C1 C7 C 0 1 N N N 20.495 -32.057 14.702 -4.591 1.729 0.772 C1 3JA 10 3JA N1 N4 N 0 1 Y N N 19.687 -33.276 14.933 -3.281 1.464 0.174 N1 3JA 11 3JA C2 C8 C 0 1 Y N N 19.079 -33.608 16.111 -2.103 1.980 0.585 C2 3JA 12 3JA C3 C9 C 0 1 Y N N 18.377 -34.801 15.849 -1.129 1.486 -0.233 C3 3JA 13 3JA C5 C10 C 0 1 Y N N 17.537 -35.460 16.792 0.324 1.783 -0.145 C5 3JA 14 3JA N4 N5 N 0 1 Y N N 15.307 -33.528 19.308 2.688 -1.153 0.178 N4 3JA 15 3JA C10 C11 C 0 1 Y N N 14.979 -34.687 19.955 3.783 -0.416 0.223 C10 3JA 16 3JA N6 N6 N 0 1 N N N 16.335 -32.401 17.490 0.344 -1.366 0.010 N6 3JA 17 3JA C11 C12 C 0 1 N N N 15.855 -31.126 18.183 0.124 -2.060 1.288 C11 3JA 18 3JA C12 C13 C 0 1 N N N 16.514 -29.953 17.413 -1.181 -2.857 1.212 C12 3JA 19 3JA O1 O1 O 0 1 N N N 16.201 -30.031 16.018 -1.117 -3.763 0.108 O1 3JA 20 3JA C14 C14 C 0 1 N N N 15.876 -32.450 16.042 0.403 -2.327 -1.101 C14 3JA 21 3JA H1 H1 H 0 1 N N N 16.690 -38.086 18.444 2.894 3.611 -0.054 H1 3JA 22 3JA H2 H2 H 0 1 N N N 18.263 -35.995 13.990 -1.251 0.090 -1.956 H2 3JA 23 3JA H3 H3 H 0 1 N N N 18.205 -37.537 16.415 0.375 3.944 -0.256 H3 3JA 24 3JA H4 H4 H 0 1 N N N 16.211 -31.160 14.297 -0.842 -3.874 -1.938 H4 3JA 25 3JA H5 H5 H 0 1 N N N 17.646 -31.342 15.363 -1.733 -2.444 -1.360 H5 3JA 26 3JA H6 H6 H 0 1 N N N 20.835 -32.035 13.656 -4.788 0.997 1.555 H6 3JA 27 3JA H7 H7 H 0 1 N N N 19.882 -31.167 14.907 -4.598 2.731 1.202 H7 3JA 28 3JA H8 H8 H 0 1 N N N 21.368 -32.063 15.372 -5.362 1.658 0.005 H8 3JA 29 3JA H9 H9 H 0 1 N N N 19.127 -33.069 17.046 -1.958 2.661 1.410 H9 3JA 30 3JA H10 H10 H 0 1 N N N 14.336 -34.596 20.818 4.737 -0.912 0.322 H10 3JA 31 3JA H11 H11 H 0 1 N N N 16.173 -31.120 19.236 0.955 -2.739 1.480 H11 3JA 32 3JA H12 H12 H 0 1 N N N 14.759 -31.051 18.130 0.059 -1.328 2.093 H12 3JA 33 3JA H13 H13 H 0 1 N N N 17.605 -30.002 17.543 -1.318 -3.418 2.136 H13 3JA 34 3JA H14 H14 H 0 1 N N N 16.140 -29.000 17.815 -2.017 -2.172 1.074 H14 3JA 35 3JA H15 H15 H 0 1 N N N 14.780 -32.370 15.984 1.238 -3.010 -0.946 H15 3JA 36 3JA H16 H16 H 0 1 N N N 16.201 -33.388 15.568 0.540 -1.790 -2.039 H16 3JA 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 3JA N2 C4 DOUB Y N 1 3JA N2 N1 SING Y N 2 3JA C4 C3 SING Y N 3 3JA C1 N1 SING N N 4 3JA N1 C2 SING Y N 5 3JA C13 O1 SING N N 6 3JA C13 C14 SING N N 7 3JA C3 C2 DOUB Y N 8 3JA C3 C5 SING N N 9 3JA O1 C12 SING N N 10 3JA C14 N6 SING N N 11 3JA C5 C6 DOUB Y N 12 3JA C5 C8 SING Y N 13 3JA C6 N3 SING Y N 14 3JA C12 C11 SING N N 15 3JA N6 C11 SING N N 16 3JA N6 C9 SING N N 17 3JA C8 C9 DOUB Y N 18 3JA C8 C7 SING Y N 19 3JA N3 C7 SING Y N 20 3JA C9 N4 SING Y N 21 3JA C7 N5 DOUB Y N 22 3JA N4 C10 DOUB Y N 23 3JA N5 C10 SING Y N 24 3JA N3 H1 SING N N 25 3JA C4 H2 SING N N 26 3JA C6 H3 SING N N 27 3JA C13 H4 SING N N 28 3JA C13 H5 SING N N 29 3JA C1 H6 SING N N 30 3JA C1 H7 SING N N 31 3JA C1 H8 SING N N 32 3JA C2 H9 SING N N 33 3JA C10 H10 SING N N 34 3JA C11 H11 SING N N 35 3JA C11 H12 SING N N 36 3JA C12 H13 SING N N 37 3JA C12 H14 SING N N 38 3JA C14 H15 SING N N 39 3JA C14 H16 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 3JA SMILES ACDLabs 12.01 "n1cnc4c(c1N2CCOCC2)c(c3cn(nc3)C)cn4" 3JA InChI InChI 1.03 "InChI=1S/C14H16N6O/c1-19-8-10(6-18-19)11-7-15-13-12(11)14(17-9-16-13)20-2-4-21-5-3-20/h6-9H,2-5H2,1H3,(H,15,16,17)" 3JA InChIKey InChI 1.03 VNWKCLDQBNSJJO-UHFFFAOYSA-N 3JA SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2c[nH]c3ncnc(N4CCOCC4)c23" 3JA SMILES CACTVS 3.385 "Cn1cc(cn1)c2c[nH]c3ncnc(N4CCOCC4)c23" 3JA SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cn1cc(cn1)c2c[nH]c3c2c(ncn3)N4CCOCC4" 3JA SMILES "OpenEye OEToolkits" 1.9.2 "Cn1cc(cn1)c2c[nH]c3c2c(ncn3)N4CCOCC4" # 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 3JA "SYSTEMATIC NAME" ACDLabs 12.01 "5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine" 3JA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[5-(1-methylpyrazol-4-yl)-7H-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 3JA "Create component" 2014-08-25 RCSB 3JA "Modify descriptor" 2014-09-05 RCSB 3JA "Initial release" 2015-03-18 RCSB #