data_6Z5 # _chem_comp.id 6Z5 _chem_comp.name "5,5-dimethyl-7-[(1~{S})-4-oxidanyl-1~{H}-inden-1-yl]-2-phenylazanyl-pyrrolo[2,3-d]pyrimidin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H20 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-27 _chem_comp.pdbx_modified_date 2017-05-26 _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 384.431 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6Z5 _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 5KZ8 _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 6Z5 C2 C1 C 0 1 Y N N 45.042 32.243 35.557 -1.463 -0.295 -0.269 C2 6Z5 1 6Z5 C7 C2 C 0 1 Y N N 48.216 32.347 33.659 -4.700 1.168 -0.929 C7 6Z5 2 6Z5 C9 C3 C 0 1 Y N N 47.981 32.165 31.284 -6.412 0.101 0.361 C9 6Z5 3 6Z5 C10 C4 C 0 1 Y N N 46.645 31.864 31.417 -5.449 -0.548 1.112 C10 6Z5 4 6Z5 C11 C5 C 0 1 Y N N 46.101 31.805 32.679 -4.109 -0.347 0.842 C11 6Z5 5 6Z5 C13 C6 C 0 1 N N N 40.662 33.319 35.291 2.654 -2.203 -0.139 C13 6Z5 6 6Z5 C15 C7 C 0 1 N N N 40.922 34.213 37.590 1.462 -4.282 -0.861 C15 6Z5 7 6Z5 C18 C8 C 0 1 N N N 42.691 34.517 32.551 2.465 0.744 -2.054 C18 6Z5 8 6Z5 C20 C9 C 0 1 Y N N 42.841 32.617 31.177 2.096 2.363 -0.452 C20 6Z5 9 6Z5 C21 C10 C 0 1 Y N N 41.921 32.324 32.145 2.623 1.298 0.280 C21 6Z5 10 6Z5 C22 C11 C 0 1 Y N N 43.198 31.643 30.271 1.745 3.544 0.217 C22 6Z5 11 6Z5 C C12 C 0 1 Y N N 42.577 32.706 36.459 0.283 -2.283 0.060 C 6Z5 12 6Z5 C1 C13 C 0 1 Y N N 43.598 32.400 37.329 -1.064 -2.511 0.215 C1 6Z5 13 6Z5 N N1 N 0 1 Y N N 44.839 32.164 36.882 -1.909 -1.502 0.045 N 6Z5 14 6Z5 N3 N2 N 0 1 Y N N 44.109 32.538 34.643 -0.173 -0.041 -0.426 N3 6Z5 15 6Z5 C4 C14 C 0 1 Y N N 42.888 32.761 35.132 0.733 -1.005 -0.271 C4 6Z5 16 6Z5 N5 N3 N 0 1 N N N 46.352 31.993 35.133 -2.375 0.733 -0.445 N5 6Z5 17 6Z5 C6 C15 C 0 1 Y N N 46.870 32.051 33.812 -3.730 0.518 -0.177 C6 6Z5 18 6Z5 C8 C16 C 0 1 Y N N 48.766 32.403 32.397 -6.038 0.957 -0.659 C8 6Z5 19 6Z5 N12 N4 N 0 1 N N N 41.716 33.092 34.432 2.113 -0.996 -0.378 N12 6Z5 20 6Z5 C14 C17 C 0 1 N N N 41.135 33.006 36.693 1.512 -3.150 0.168 C14 6Z5 21 6Z5 C16 C18 C 0 1 N N N 40.398 31.798 37.226 1.648 -3.715 1.583 C16 6Z5 22 6Z5 O O1 O 0 1 N N N 39.548 33.720 34.988 3.834 -2.482 -0.164 O 6Z5 23 6Z5 C17 C19 C 0 1 N N S 41.672 33.479 33.028 2.897 0.195 -0.714 C17 6Z5 24 6Z5 C19 C20 C 0 1 N N N 43.340 34.010 31.274 2.016 1.974 -1.872 C19 6Z5 25 6Z5 C23 C21 C 0 1 Y N N 42.623 30.389 30.357 1.930 3.640 1.585 C23 6Z5 26 6Z5 C24 C22 C 0 1 Y N N 41.692 30.103 31.339 2.459 2.577 2.294 C24 6Z5 27 6Z5 C25 C23 C 0 1 Y N N 41.332 31.079 32.245 2.802 1.406 1.640 C25 6Z5 28 6Z5 O26 O2 O 0 1 N N N 44.118 31.893 29.274 1.226 4.591 -0.476 O26 6Z5 29 6Z5 H1 H1 H 0 1 N N N 48.832 32.533 34.527 -4.408 1.840 -1.722 H1 6Z5 30 6Z5 H2 H2 H 0 1 N N N 48.421 32.216 30.299 -7.459 -0.059 0.573 H2 6Z5 31 6Z5 H3 H3 H 0 1 N N N 46.034 31.677 30.546 -5.745 -1.216 1.907 H3 6Z5 32 6Z5 H4 H4 H 0 1 N N N 45.055 31.563 32.793 -3.358 -0.853 1.429 H4 6Z5 33 6Z5 H5 H5 H 0 1 N N N 41.268 33.980 38.608 2.389 -4.854 -0.817 H5 6Z5 34 6Z5 H6 H6 H 0 1 N N N 41.492 35.067 37.196 0.620 -4.938 -0.639 H6 6Z5 35 6Z5 H7 H7 H 0 1 N N N 39.852 34.467 37.615 1.342 -3.861 -1.859 H7 6Z5 36 6Z5 H8 H8 H 0 1 N N N 42.912 35.454 33.041 2.519 0.223 -2.998 H8 6Z5 37 6Z5 H9 H9 H 0 1 N N N 43.396 32.349 38.389 -1.428 -3.495 0.470 H9 6Z5 38 6Z5 H10 H10 H 0 1 N N N 47.004 31.743 35.849 -2.073 1.602 -0.754 H10 6Z5 39 6Z5 H11 H11 H 0 1 N N N 49.814 32.634 32.277 -6.793 1.462 -1.243 H11 6Z5 40 6Z5 H12 H12 H 0 1 N N N 40.746 31.576 38.245 1.658 -2.895 2.302 H12 6Z5 41 6Z5 H13 H13 H 0 1 N N N 39.318 32.006 37.245 0.805 -4.373 1.794 H13 6Z5 42 6Z5 H14 H14 H 0 1 N N N 40.593 30.933 36.575 2.578 -4.279 1.662 H14 6Z5 43 6Z5 H15 H15 H 0 1 N N N 40.669 33.872 32.806 3.960 -0.043 -0.729 H15 6Z5 44 6Z5 H16 H16 H 0 1 N N N 44.002 34.535 30.602 1.645 2.612 -2.660 H16 6Z5 45 6Z5 H17 H17 H 0 1 N N N 42.904 29.623 29.649 1.660 4.549 2.102 H17 6Z5 46 6Z5 H18 H18 H 0 1 N N N 41.249 29.120 31.396 2.601 2.659 3.362 H18 6Z5 47 6Z5 H19 H19 H 0 1 N N N 40.605 30.874 33.016 3.210 0.576 2.197 H19 6Z5 48 6Z5 H20 H20 H 0 1 N N N 44.423 32.790 29.342 1.890 5.210 -0.809 H20 6Z5 49 # 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 6Z5 O26 C22 SING N N 1 6Z5 C22 C23 DOUB Y N 2 6Z5 C22 C20 SING Y N 3 6Z5 C23 C24 SING Y N 4 6Z5 C20 C19 SING N N 5 6Z5 C20 C21 DOUB Y N 6 6Z5 C19 C18 DOUB N N 7 6Z5 C9 C10 DOUB Y N 8 6Z5 C9 C8 SING Y N 9 6Z5 C24 C25 DOUB Y N 10 6Z5 C10 C11 SING Y N 11 6Z5 C21 C25 SING Y N 12 6Z5 C21 C17 SING N N 13 6Z5 C8 C7 DOUB Y N 14 6Z5 C18 C17 SING N N 15 6Z5 C11 C6 DOUB Y N 16 6Z5 C17 N12 SING N N 17 6Z5 C7 C6 SING Y N 18 6Z5 C6 N5 SING N N 19 6Z5 N12 C4 SING N N 20 6Z5 N12 C13 SING N N 21 6Z5 N3 C4 DOUB Y N 22 6Z5 N3 C2 SING Y N 23 6Z5 O C13 DOUB N N 24 6Z5 C4 C SING Y N 25 6Z5 N5 C2 SING N N 26 6Z5 C13 C14 SING N N 27 6Z5 C2 N DOUB Y N 28 6Z5 C C14 SING N N 29 6Z5 C C1 DOUB Y N 30 6Z5 C14 C16 SING N N 31 6Z5 C14 C15 SING N N 32 6Z5 N C1 SING Y N 33 6Z5 C7 H1 SING N N 34 6Z5 C9 H2 SING N N 35 6Z5 C10 H3 SING N N 36 6Z5 C11 H4 SING N N 37 6Z5 C15 H5 SING N N 38 6Z5 C15 H6 SING N N 39 6Z5 C15 H7 SING N N 40 6Z5 C18 H8 SING N N 41 6Z5 C1 H9 SING N N 42 6Z5 N5 H10 SING N N 43 6Z5 C8 H11 SING N N 44 6Z5 C16 H12 SING N N 45 6Z5 C16 H13 SING N N 46 6Z5 C16 H14 SING N N 47 6Z5 C17 H15 SING N N 48 6Z5 C19 H16 SING N N 49 6Z5 C23 H17 SING N N 50 6Z5 C24 H18 SING N N 51 6Z5 C25 H19 SING N N 52 6Z5 O26 H20 SING N N 53 # 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 6Z5 InChI InChI 1.03 "InChI=1S/C23H20N4O2/c1-23(2)17-13-24-22(25-14-7-4-3-5-8-14)26-20(17)27(21(23)29)18-12-11-16-15(18)9-6-10-19(16)28/h3-13,18,28H,1-2H3,(H,24,25,26)/t18-/m0/s1" 6Z5 InChIKey InChI 1.03 XYYZSCWSVMFLOM-SFHVURJKSA-N 6Z5 SMILES_CANONICAL CACTVS 3.385 "CC1(C)C(=O)N([C@H]2C=Cc3c(O)cccc23)c4nc(Nc5ccccc5)ncc14" 6Z5 SMILES CACTVS 3.385 "CC1(C)C(=O)N([CH]2C=Cc3c(O)cccc23)c4nc(Nc5ccccc5)ncc14" 6Z5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC1(c2cnc(nc2N(C1=O)[C@H]3C=Cc4c3cccc4O)Nc5ccccc5)C" 6Z5 SMILES "OpenEye OEToolkits" 2.0.5 "CC1(c2cnc(nc2N(C1=O)C3C=Cc4c3cccc4O)Nc5ccccc5)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 6Z5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "5,5-dimethyl-7-[(1~{S})-4-oxidanyl-1~{H}-inden-1-yl]-2-phenylazanyl-pyrrolo[2,3-d]pyrimidin-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6Z5 "Create component" 2016-07-27 RCSB 6Z5 "Initial release" 2017-05-31 RCSB #