data_ZG2 # _chem_comp.id ZG2 _chem_comp.name "5-[5-benzyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-oxazol-2-yl]-1-ethyl-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H34 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-29 _chem_comp.pdbx_modified_date 2011-07-29 _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 514.619 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZG2 _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 3O57 _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 ZG2 C1 C1 C 0 1 N N N 41.245 45.580 63.986 6.802 3.294 1.847 C1 ZG2 1 ZG2 C2 C2 C 0 1 N N N 41.863 46.869 63.441 6.846 2.387 0.615 C2 ZG2 2 ZG2 N3 N3 N 0 1 Y N N 43.286 46.678 63.151 5.847 1.325 0.755 N3 ZG2 3 ZG2 N4 N4 N 0 1 Y N N 43.781 46.327 61.941 6.057 0.075 1.350 N4 ZG2 4 ZG2 C5 C5 C 0 1 Y N N 45.126 46.264 62.069 4.959 -0.622 1.305 C5 ZG2 5 ZG2 C6 C6 C 0 1 Y N N 45.523 46.623 63.423 3.962 0.152 0.667 C6 ZG2 6 ZG2 C7 C7 C 0 1 Y N N 46.696 46.753 64.148 2.611 -0.077 0.345 C7 ZG2 7 ZG2 N8 N8 N 0 1 N N N 47.972 46.527 63.666 1.994 -1.274 0.662 N8 ZG2 8 ZG2 C9 C9 C 0 1 N N N 48.354 46.098 62.331 2.084 -2.225 -0.455 C9 ZG2 9 ZG2 C10 C10 C 0 1 N N N 49.603 45.236 62.495 0.926 -3.224 -0.372 C10 ZG2 10 ZG2 C11 C11 C 0 1 N N N 50.133 44.774 61.137 1.072 -4.257 -1.493 C11 ZG2 11 ZG2 O12 O12 O 0 1 N N N 50.297 45.876 60.234 2.339 -4.909 -1.375 O12 ZG2 12 ZG2 C13 C13 C 0 1 N N N 49.227 46.789 60.068 3.460 -4.031 -1.492 C13 ZG2 13 ZG2 C14 C14 C 0 1 N N N 48.674 47.248 61.425 3.409 -2.989 -0.371 C14 ZG2 14 ZG2 C18 C18 C 0 1 Y N N 46.539 47.124 65.504 1.910 0.949 -0.308 C18 ZG2 15 ZG2 C19 C19 C 0 1 Y N N 45.265 47.372 66.019 2.574 2.143 -0.608 C19 ZG2 16 ZG2 N20 N20 N 0 1 Y N N 44.144 47.230 65.323 3.836 2.322 -0.292 N20 ZG2 17 ZG2 C21 C21 C 0 1 Y N N 44.269 46.858 64.028 4.548 1.386 0.331 C21 ZG2 18 ZG2 C22 C22 C 0 1 Y N N 47.671 47.443 66.390 0.491 0.770 -0.673 C22 ZG2 19 ZG2 N23 N23 N 0 1 Y N N 48.957 47.307 66.021 -0.260 -0.258 -0.352 N23 ZG2 20 ZG2 C24 C24 C 0 1 Y N N 49.758 47.810 67.153 -1.489 -0.067 -0.859 C24 ZG2 21 ZG2 C25 C25 C 0 1 N N N 51.267 47.822 67.199 -2.660 -1.005 -0.725 C25 ZG2 22 ZG2 C26 C26 C 0 1 N N N 51.863 47.806 65.772 -3.354 -0.758 0.590 C26 ZG2 23 ZG2 N27 N27 N 0 1 N N N 52.401 46.618 65.371 -4.394 -1.531 0.959 N27 ZG2 24 ZG2 C28 C28 C 0 1 N N N 52.998 46.448 64.040 -4.950 -2.653 0.180 C28 ZG2 25 ZG2 C29 C29 C 0 1 Y N N 48.863 48.229 68.054 -1.488 1.111 -1.507 C29 ZG2 26 ZG2 O30 O30 O 0 1 Y N N 47.601 48.041 67.609 -0.252 1.636 -1.385 O30 ZG2 27 ZG2 C31 C31 C 0 1 N N N 49.043 48.851 69.407 -2.655 1.733 -2.231 C31 ZG2 28 ZG2 C32 C32 C 0 1 Y N N 48.778 50.342 69.373 -3.436 2.598 -1.275 C32 ZG2 29 ZG2 C33 C33 C 0 1 Y N N 49.750 51.248 68.928 -4.472 2.055 -0.540 C33 ZG2 30 ZG2 C34 C34 C 0 1 Y N N 49.498 52.623 68.907 -5.189 2.849 0.336 C34 ZG2 31 ZG2 C35 C35 C 0 1 Y N N 48.264 53.118 69.331 -4.868 4.186 0.477 C35 ZG2 32 ZG2 C36 C36 C 0 1 Y N N 47.540 50.856 69.789 -3.111 3.934 -1.130 C36 ZG2 33 ZG2 C37 C37 C 0 1 Y N N 47.291 52.229 69.773 -3.831 4.729 -0.258 C37 ZG2 34 ZG2 C38 C38 C 0 1 N N N 52.437 45.383 66.173 -5.158 -1.401 2.208 C38 ZG2 35 ZG2 C39 C39 C 0 1 N N N 53.071 44.330 65.244 -6.228 -2.513 2.209 C39 ZG2 36 ZG2 C40 C40 C 0 1 N N N 52.935 44.925 63.839 -5.641 -3.560 1.228 C40 ZG2 37 ZG2 O41 O41 O 0 1 N N N 51.854 48.805 65.065 -2.977 0.138 1.316 O41 ZG2 38 ZG2 H1 H1 H 0 1 N N N 40.178 45.745 64.197 7.019 2.706 2.739 H1 ZG2 39 ZG2 H1A H1A H 0 1 N N N 41.352 44.779 63.240 7.545 4.085 1.743 H1A ZG2 40 ZG2 H1B H1B H 0 1 N N N 41.761 45.290 64.913 5.810 3.737 1.936 H1B ZG2 41 ZG2 H2 H2 H 0 1 N N N 41.342 47.153 62.515 6.629 2.975 -0.277 H2 ZG2 42 ZG2 H2A H2A H 0 1 N N N 41.753 47.666 64.191 7.838 1.944 0.526 H2A ZG2 43 ZG2 H5 H5 H 0 1 N N N 45.808 45.987 61.279 4.831 -1.623 1.689 H5 ZG2 44 ZG2 HN8 HN8 H 0 1 N N N 48.427 47.411 63.772 2.382 -1.669 1.505 HN8 ZG2 45 ZG2 H9 H9 H 0 1 N N N 47.515 45.555 61.871 2.033 -1.684 -1.399 H9 ZG2 46 ZG2 H10 H10 H 0 1 N N N 50.381 45.827 63.000 0.948 -3.728 0.594 H10 ZG2 47 ZG2 H10A H10A H 0 0 N N N 49.350 44.352 63.099 -0.020 -2.694 -0.485 H10A ZG2 48 ZG2 H11 H11 H 0 1 N N N 51.109 44.288 61.284 0.275 -4.995 -1.413 H11 ZG2 49 ZG2 H11A H11A H 0 0 N N N 49.417 44.062 60.701 1.010 -3.757 -2.459 H11A ZG2 50 ZG2 H13 H13 H 0 1 N N N 49.591 47.668 59.516 4.382 -4.606 -1.411 H13 ZG2 51 ZG2 H13A H13A H 0 0 N N N 48.422 46.296 59.503 3.429 -3.527 -2.458 H13A ZG2 52 ZG2 H14 H14 H 0 1 N N N 47.752 47.821 61.250 4.239 -2.291 -0.484 H14 ZG2 53 ZG2 H14A H14A H 0 0 N N N 49.431 47.878 61.915 3.481 -3.488 0.595 H14A ZG2 54 ZG2 H19 H19 H 0 1 N N N 45.187 47.699 67.045 2.038 2.934 -1.110 H19 ZG2 55 ZG2 H25 H25 H 0 1 N N N 51.602 48.733 67.717 -3.360 -0.833 -1.543 H25 ZG2 56 ZG2 H25A H25A H 0 0 N N N 51.616 46.932 67.743 -2.306 -2.035 -0.761 H25A ZG2 57 ZG2 H28 H28 H 0 1 N N N 52.433 46.987 63.266 -5.678 -2.287 -0.545 H28 ZG2 58 ZG2 H28A H28A H 0 0 N N N 54.031 46.824 64.003 -4.151 -3.196 -0.326 H28A ZG2 59 ZG2 H31 H31 H 0 1 N N N 48.338 48.382 70.109 -2.287 2.343 -3.056 H31 ZG2 60 ZG2 H31A H31A H 0 0 N N N 50.078 48.683 69.740 -3.302 0.947 -2.620 H31A ZG2 61 ZG2 H33 H33 H 0 1 N N N 50.709 50.878 68.596 -4.723 1.010 -0.650 H33 ZG2 62 ZG2 H34 H34 H 0 1 N N N 50.261 53.305 68.561 -5.999 2.424 0.910 H34 ZG2 63 ZG2 H35 H35 H 0 1 N N N 48.067 54.180 69.316 -5.428 4.806 1.161 H35 ZG2 64 ZG2 H36 H36 H 0 1 N N N 46.769 50.179 70.126 -2.299 4.358 -1.702 H36 ZG2 65 ZG2 H37 H37 H 0 1 N N N 46.335 52.604 70.107 -3.581 5.774 -0.148 H37 ZG2 66 ZG2 H38 H38 H 0 1 N N N 53.038 45.520 67.084 -4.494 -1.525 3.064 H38 ZG2 67 ZG2 H38A H38A H 0 0 N N N 51.425 45.081 66.480 -5.637 -0.422 2.250 H38A ZG2 68 ZG2 H39 H39 H 0 1 N N N 54.126 44.158 65.502 -6.339 -2.940 3.205 H39 ZG2 69 ZG2 H39A H39A H 0 0 N N N 52.546 43.366 65.320 -7.183 -2.130 1.847 H39A ZG2 70 ZG2 H40 H40 H 0 1 N N N 51.982 44.629 63.377 -6.432 -4.154 0.770 H40 ZG2 71 ZG2 H40A H40A H 0 0 N N N 53.750 44.581 63.186 -4.916 -4.199 1.731 H40A ZG2 72 # 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 ZG2 C2 C1 SING N N 1 ZG2 C1 H1 SING N N 2 ZG2 C1 H1A SING N N 3 ZG2 C1 H1B SING N N 4 ZG2 N3 C2 SING N N 5 ZG2 C2 H2 SING N N 6 ZG2 C2 H2A SING N N 7 ZG2 N4 N3 SING Y N 8 ZG2 N3 C21 SING Y N 9 ZG2 N4 C5 DOUB Y N 10 ZG2 C5 C6 SING Y N 11 ZG2 C5 H5 SING N N 12 ZG2 C6 C21 DOUB Y N 13 ZG2 C6 C7 SING Y N 14 ZG2 N8 C7 SING N N 15 ZG2 C7 C18 DOUB Y N 16 ZG2 C9 N8 SING N N 17 ZG2 N8 HN8 SING N N 18 ZG2 C14 C9 SING N N 19 ZG2 C9 C10 SING N N 20 ZG2 C9 H9 SING N N 21 ZG2 C11 C10 SING N N 22 ZG2 C10 H10 SING N N 23 ZG2 C10 H10A SING N N 24 ZG2 O12 C11 SING N N 25 ZG2 C11 H11 SING N N 26 ZG2 C11 H11A SING N N 27 ZG2 C13 O12 SING N N 28 ZG2 C13 C14 SING N N 29 ZG2 C13 H13 SING N N 30 ZG2 C13 H13A SING N N 31 ZG2 C14 H14 SING N N 32 ZG2 C14 H14A SING N N 33 ZG2 C18 C19 SING Y N 34 ZG2 C18 C22 SING Y N 35 ZG2 N20 C19 DOUB Y N 36 ZG2 C19 H19 SING N N 37 ZG2 C21 N20 SING Y N 38 ZG2 N23 C22 DOUB Y N 39 ZG2 C22 O30 SING Y N 40 ZG2 N23 C24 SING Y N 41 ZG2 C24 C25 SING N N 42 ZG2 C24 C29 DOUB Y N 43 ZG2 C26 C25 SING N N 44 ZG2 C25 H25 SING N N 45 ZG2 C25 H25A SING N N 46 ZG2 O41 C26 DOUB N N 47 ZG2 N27 C26 SING N N 48 ZG2 C28 N27 SING N N 49 ZG2 N27 C38 SING N N 50 ZG2 C40 C28 SING N N 51 ZG2 C28 H28 SING N N 52 ZG2 C28 H28A SING N N 53 ZG2 O30 C29 SING Y N 54 ZG2 C29 C31 SING N N 55 ZG2 C32 C31 SING N N 56 ZG2 C31 H31 SING N N 57 ZG2 C31 H31A SING N N 58 ZG2 C33 C32 DOUB Y N 59 ZG2 C32 C36 SING Y N 60 ZG2 C34 C33 SING Y N 61 ZG2 C33 H33 SING N N 62 ZG2 C34 C35 DOUB Y N 63 ZG2 C34 H34 SING N N 64 ZG2 C35 C37 SING Y N 65 ZG2 C35 H35 SING N N 66 ZG2 C37 C36 DOUB Y N 67 ZG2 C36 H36 SING N N 68 ZG2 C37 H37 SING N N 69 ZG2 C39 C38 SING N N 70 ZG2 C38 H38 SING N N 71 ZG2 C38 H38A SING N N 72 ZG2 C40 C39 SING N N 73 ZG2 C39 H39 SING N N 74 ZG2 C39 H39A SING N N 75 ZG2 C40 H40 SING N N 76 ZG2 C40 H40A SING N N 77 # 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 ZG2 SMILES ACDLabs 12.01 "O=C(N1CCCC1)Cc2nc(oc2Cc3ccccc3)c4c(c5c(nc4)n(nc5)CC)NC6CCOCC6" ZG2 SMILES_CANONICAL CACTVS 3.370 "CCn1ncc2c(NC3CCOCC3)c(cnc12)c4oc(Cc5ccccc5)c(CC(=O)N6CCCC6)n4" ZG2 SMILES CACTVS 3.370 "CCn1ncc2c(NC3CCOCC3)c(cnc12)c4oc(Cc5ccccc5)c(CC(=O)N6CCCC6)n4" ZG2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCn1c2c(cn1)c(c(cn2)c3nc(c(o3)Cc4ccccc4)CC(=O)N5CCCC5)NC6CCOCC6" ZG2 SMILES "OpenEye OEToolkits" 1.7.0 "CCn1c2c(cn1)c(c(cn2)c3nc(c(o3)Cc4ccccc4)CC(=O)N5CCCC5)NC6CCOCC6" ZG2 InChI InChI 1.03 "InChI=1S/C29H34N6O3/c1-2-35-28-22(19-31-35)27(32-21-10-14-37-15-11-21)23(18-30-28)29-33-24(17-26(36)34-12-6-7-13-34)25(38-29)16-20-8-4-3-5-9-20/h3-5,8-9,18-19,21H,2,6-7,10-17H2,1H3,(H,30,32)" ZG2 InChIKey InChI 1.03 XOLUUYCIKUMYDW-UHFFFAOYSA-N # 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 ZG2 "SYSTEMATIC NAME" ACDLabs 12.01 "2-{5-benzyl-2-[1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl}-1-(pyrrolidin-1-yl)ethanone" ZG2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-(phenylmethyl)-1,3-oxazol-4-yl]-1-pyrrolidin-1-yl-ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZG2 "Create component" 2010-07-29 RCSB ZG2 "Modify aromatic_flag" 2011-06-04 RCSB ZG2 "Modify descriptor" 2011-06-04 RCSB #