data_P5J # _chem_comp.id P5J _chem_comp.name "(3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H22 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-31 _chem_comp.pdbx_modified_date 2019-08-23 _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 446.503 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P5J _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 6PYR _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 P5J C1 C1 C 0 1 Y N N 34.221 13.269 32.126 4.349 0.637 0.428 C1 P5J 1 P5J C2 C2 C 0 1 Y N N 33.439 14.425 31.847 5.006 1.797 0.896 C2 P5J 2 P5J C3 C3 C 0 1 Y N N 33.899 15.640 32.211 4.342 2.975 0.911 C3 P5J 3 P5J C5 C4 C 0 1 Y N N 35.839 14.604 33.130 2.439 1.872 0.027 C5 P5J 4 P5J C7 C5 C 0 1 Y N N 37.014 15.026 33.790 1.135 2.226 -0.347 C7 P5J 5 P5J C8 C6 C 0 1 Y N N 36.911 16.424 33.900 0.995 3.597 -0.111 C8 P5J 6 P5J C11 C7 C 0 1 Y N N 37.938 12.796 34.568 0.399 0.472 -1.960 C11 P5J 7 P5J C12 C8 C 0 1 Y N N 38.937 12.024 35.134 -0.563 -0.373 -2.467 C12 P5J 8 P5J C15 C9 C 0 1 Y N N 39.313 14.768 34.825 -1.183 1.302 -0.340 C15 P5J 9 P5J C16 C10 C 0 1 N N S 41.682 14.310 35.945 -3.587 0.212 -0.502 C16 P5J 10 P5J C17 C11 C 0 1 N N N 42.202 12.967 36.426 -4.029 -0.854 -1.480 C17 P5J 11 P5J C21 C12 C 0 1 Y N N 43.124 14.073 33.803 -5.147 -0.626 1.234 C21 P5J 12 P5J C23 C13 C 0 1 Y N N 44.755 12.492 32.960 -6.952 -2.199 1.261 C23 P5J 13 P5J C24 C14 C 0 1 Y N N 44.092 12.443 31.739 -7.789 -1.230 1.781 C24 P5J 14 P5J C27 C15 C 0 1 N N N 41.522 15.266 37.134 -4.413 1.487 -0.688 C27 P5J 15 P5J C31 C16 C 0 1 Y N N 32.984 9.441 30.872 6.359 -3.003 0.344 C31 P5J 16 P5J C33 C17 C 0 1 Y N N 34.715 10.891 31.398 4.434 -1.818 -0.066 C33 P5J 17 P5J C34 C18 C 0 1 N N N 32.499 8.085 30.417 7.089 -4.321 0.308 C34 P5J 18 P5J N4 N1 N 0 1 Y N N 35.100 15.724 32.861 3.047 3.017 0.474 N4 P5J 19 P5J N6 N2 N 0 1 Y N N 35.382 13.403 32.749 3.096 0.710 0.012 N6 P5J 20 P5J N9 N3 N 0 1 Y N N 35.789 16.835 33.359 2.121 4.062 0.373 N9 P5J 21 P5J C10 C19 C 0 1 Y N N 38.112 14.183 34.364 0.100 1.318 -0.892 C10 P5J 22 P5J C13 C20 C 0 1 Y N N 40.134 12.611 35.554 -1.847 -0.386 -1.921 C13 P5J 23 P5J C14 C21 C 0 1 Y N N 40.309 13.983 35.384 -2.140 0.464 -0.860 C14 P5J 24 P5J O18 O1 O 0 1 N N N 43.278 12.754 36.942 -5.131 -1.355 -1.551 O18 P5J 25 P5J N19 N4 N 0 1 N N N 41.262 12.048 36.154 -2.971 -1.141 -2.258 N19 P5J 26 P5J C20 C22 C 0 1 N N N 42.600 14.979 34.899 -3.707 -0.297 0.936 C20 P5J 27 P5J C22 C23 C 0 1 Y N N 44.276 13.312 33.981 -5.631 -1.897 0.988 C22 P5J 28 P5J C25 C24 C 0 1 Y N N 42.947 13.211 31.554 -7.303 0.039 2.036 C25 P5J 29 P5J C26 C25 C 0 1 Y N N 42.472 14.025 32.579 -5.984 0.342 1.758 C26 P5J 30 P5J C28 C26 C 0 1 Y N N 33.776 11.904 31.699 5.064 -0.659 0.399 C28 P5J 31 P5J C29 C27 C 0 1 Y N N 32.419 11.578 31.540 6.390 -0.759 0.834 C29 P5J 32 P5J N30 N5 N 0 1 Y N N 32.074 10.355 31.143 6.991 -1.935 0.789 N30 P5J 33 P5J N32 N6 N 0 1 Y N N 34.283 9.696 30.994 5.110 -2.954 -0.075 N32 P5J 34 P5J H1 H1 H 0 1 N N N 32.486 14.330 31.348 6.030 1.743 1.237 H1 P5J 35 P5J H2 H2 H 0 1 N N N 33.329 16.531 31.993 4.828 3.872 1.266 H2 P5J 36 P5J H3 H3 H 0 1 N N N 37.647 17.065 34.362 0.104 4.178 -0.296 H3 P5J 37 P5J H4 H4 H 0 1 N N N 37.008 12.330 34.277 1.390 0.476 -2.389 H4 P5J 38 P5J H5 H5 H 0 1 N N N 38.791 10.960 35.252 -0.324 -1.028 -3.291 H5 P5J 39 P5J H6 H6 H 0 1 N N N 39.456 15.835 34.741 -1.426 1.956 0.484 H6 P5J 40 P5J H7 H7 H 0 1 N N N 45.641 11.895 33.118 -7.330 -3.193 1.069 H7 P5J 41 P5J H8 H8 H 0 1 N N N 44.462 11.815 30.942 -8.821 -1.466 1.994 H8 P5J 42 P5J H9 H9 H 0 1 N N N 40.870 14.805 37.891 -5.463 1.271 -0.493 H9 P5J 43 P5J H10 H10 H 0 1 N N N 42.509 15.470 37.576 -4.064 2.251 0.007 H10 P5J 44 P5J H11 H11 H 0 1 N N N 41.073 16.209 36.788 -4.300 1.847 -1.711 H11 P5J 45 P5J H12 H12 H 0 1 N N N 35.773 11.083 31.494 3.411 -1.785 -0.411 H12 P5J 46 P5J H13 H13 H 0 1 N N N 33.363 7.430 30.230 7.593 -4.430 -0.653 H13 P5J 47 P5J H14 H14 H 0 1 N N N 31.865 7.641 31.199 7.826 -4.350 1.110 H14 P5J 48 P5J H15 H15 H 0 1 N N N 31.916 8.196 29.491 6.377 -5.135 0.439 H15 P5J 49 P5J H16 H16 H 0 1 N N N 41.358 11.074 36.357 -2.988 -1.798 -2.971 H16 P5J 50 P5J H17 H17 H 0 1 N N N 43.466 15.400 35.431 -3.098 -1.192 1.057 H17 P5J 51 P5J H18 H18 H 0 1 N N N 42.032 15.791 34.422 -3.361 0.474 1.625 H18 P5J 52 P5J H19 H19 H 0 1 N N N 44.805 13.357 34.921 -4.977 -2.655 0.583 H19 P5J 53 P5J H20 H20 H 0 1 N N N 42.424 13.176 30.610 -7.957 0.796 2.442 H20 P5J 54 P5J H21 H21 H 0 1 N N N 41.588 14.625 32.420 -5.606 1.336 1.950 H21 P5J 55 P5J H22 H22 H 0 1 N N N 31.658 12.318 31.739 6.914 0.112 1.199 H22 P5J 56 # # 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 P5J C34 C31 SING N N 1 P5J C31 N32 DOUB Y N 2 P5J C31 N30 SING Y N 3 P5J N32 C33 SING Y N 4 P5J N30 C29 DOUB Y N 5 P5J C33 C28 DOUB Y N 6 P5J C29 C28 SING Y N 7 P5J C25 C24 DOUB Y N 8 P5J C25 C26 SING Y N 9 P5J C28 C1 SING N N 10 P5J C24 C23 SING Y N 11 P5J C2 C1 SING Y N 12 P5J C2 C3 DOUB Y N 13 P5J C1 N6 DOUB Y N 14 P5J C3 N4 SING Y N 15 P5J C26 C21 DOUB Y N 16 P5J N6 C5 SING Y N 17 P5J N4 C5 SING Y N 18 P5J N4 N9 SING Y N 19 P5J C23 C22 DOUB Y N 20 P5J C5 C7 DOUB Y N 21 P5J N9 C8 DOUB Y N 22 P5J C7 C8 SING Y N 23 P5J C7 C10 SING N N 24 P5J C21 C22 SING Y N 25 P5J C21 C20 SING N N 26 P5J C10 C11 DOUB Y N 27 P5J C10 C15 SING Y N 28 P5J C11 C12 SING Y N 29 P5J C15 C14 DOUB Y N 30 P5J C20 C16 SING N N 31 P5J C12 C13 DOUB Y N 32 P5J C14 C13 SING Y N 33 P5J C14 C16 SING N N 34 P5J C13 N19 SING N N 35 P5J C16 C17 SING N N 36 P5J C16 C27 SING N N 37 P5J N19 C17 SING N N 38 P5J C17 O18 DOUB N N 39 P5J C2 H1 SING N N 40 P5J C3 H2 SING N N 41 P5J C8 H3 SING N N 42 P5J C11 H4 SING N N 43 P5J C12 H5 SING N N 44 P5J C15 H6 SING N N 45 P5J C23 H7 SING N N 46 P5J C24 H8 SING N N 47 P5J C27 H9 SING N N 48 P5J C27 H10 SING N N 49 P5J C27 H11 SING N N 50 P5J C33 H12 SING N N 51 P5J C34 H13 SING N N 52 P5J C34 H14 SING N N 53 P5J C34 H15 SING N N 54 P5J N19 H16 SING N N 55 P5J C20 H17 SING N N 56 P5J C20 H18 SING N N 57 P5J C22 H19 SING N N 58 P5J C25 H20 SING N N 59 P5J C26 H21 SING N N 60 P5J C29 H22 SING N N 61 # # 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 P5J SMILES ACDLabs 12.01 "c1(nc2c(cnn2cc1)c3ccc4NC(C(C)(c4c3)Cc5ccccc5)=O)c6cnc(nc6)C" P5J InChI InChI 1.03 "InChI=1S/C27H22N6O/c1-17-28-14-20(15-29-17)23-10-11-33-25(31-23)21(16-30-33)19-8-9-24-22(12-19)27(2,26(34)32-24)13-18-6-4-3-5-7-18/h3-12,14-16H,13H2,1-2H3,(H,32,34)/t27-/m0/s1" P5J InChIKey InChI 1.03 KQGDDLRQLMABOG-MHZLTWQESA-N P5J SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(cn1)c2ccn3ncc(c4ccc5NC(=O)[C@@](C)(Cc6ccccc6)c5c4)c3n2" P5J SMILES CACTVS 3.385 "Cc1ncc(cn1)c2ccn3ncc(c4ccc5NC(=O)[C](C)(Cc6ccccc6)c5c4)c3n2" P5J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ncc(cn1)c2ccn3c(n2)c(cn3)c4ccc5c(c4)[C@](C(=O)N5)(C)Cc6ccccc6" P5J SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ncc(cn1)c2ccn3c(n2)c(cn3)c4ccc5c(c4)C(C(=O)N5)(C)Cc6ccccc6" # # 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 P5J "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one" P5J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-3-(phenylmethyl)-1~{H}-indol-2-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 P5J "Create component" 2019-07-31 RCSB P5J "Initial release" 2019-08-28 RCSB 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