data_OOU # _chem_comp.id OOU _chem_comp.name "(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H38 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-07 _chem_comp.pdbx_modified_date 2017-09-29 _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 526.672 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OOU _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 5H0G _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 OOU N01 N1 N 0 1 Y N N 5.338 -5.338 -2.552 2.000 -5.429 0.219 N01 OOU 1 OOU C01 C1 C 0 1 Y N N 6.298 -4.832 -1.689 0.695 -5.571 0.364 C01 OOU 2 OOU N02 N2 N 0 1 Y N N 6.178 -3.761 -0.873 -0.133 -4.549 0.390 N02 OOU 3 OOU C02 C2 C 0 1 Y N N 4.940 -3.171 -0.974 0.322 -3.302 0.269 C02 OOU 4 OOU C03 C3 C 0 1 Y N N 3.838 -3.577 -1.805 1.704 -3.104 0.112 C03 OOU 5 OOU C04 C4 C 0 1 Y N N 4.133 -4.707 -2.592 2.547 -4.223 0.090 C04 OOU 6 OOU N03 N3 N 0 1 Y N N 4.554 -2.058 -0.267 -0.272 -2.069 0.258 N03 OOU 7 OOU C05 C5 C 0 1 Y N N 3.229 -1.766 -0.641 0.672 -1.089 0.101 C05 OOU 8 OOU C06 C6 C 0 1 Y N N 2.762 -2.634 -1.586 1.901 -1.653 0.005 C06 OOU 9 OOU C07 C7 C 0 1 Y N N 1.419 -2.552 -2.077 3.191 -0.943 -0.172 C07 OOU 10 OOU C08 C8 C 0 1 N N N 5.392 -1.353 0.716 -1.711 -1.831 0.394 C08 OOU 11 OOU N04 N4 N 0 1 N N N 3.136 -5.196 -3.488 3.915 -4.078 -0.062 N04 OOU 12 OOU C09 C9 C 0 1 N N N 5.583 0.074 0.222 -1.970 -0.964 1.628 C09 OOU 13 OOU C10 C10 C 0 1 N N N 6.347 0.929 1.268 -3.473 -0.716 1.770 C10 OOU 14 OOU C11 C11 C 0 1 N N N 5.607 0.932 2.638 -3.991 0.004 0.523 C11 OOU 15 OOU C12 C12 C 0 1 N N N 5.440 -0.512 3.101 -3.732 -0.862 -0.711 C12 OOU 16 OOU C13 C13 C 0 1 N N N 4.692 -1.347 2.061 -2.229 -1.111 -0.853 C13 OOU 17 OOU N05 N5 N 0 1 N N N 6.412 1.701 3.617 -5.434 0.243 0.660 N05 OOU 18 OOU C14 C14 C 0 1 N N S 6.747 3.085 3.265 -5.842 1.442 -0.083 C14 OOU 19 OOU C15 C15 C 0 1 Y N N 0.786 -1.427 -2.594 4.270 -1.237 0.659 C15 OOU 20 OOU C16 C16 C 0 1 Y N N -0.542 -1.460 -3.030 5.470 -0.580 0.488 C16 OOU 21 OOU C17 C17 C 0 1 Y N N -1.301 -2.629 -2.932 5.604 0.375 -0.511 C17 OOU 22 OOU C18 C18 C 0 1 Y N N -0.691 -3.762 -2.394 4.530 0.671 -1.340 C18 OOU 23 OOU C19 C19 C 0 1 Y N N 0.631 -3.709 -1.973 3.328 0.017 -1.174 C19 OOU 24 OOU O01 O1 O 0 1 N N N -2.630 -2.676 -3.316 6.787 1.022 -0.677 O01 OOU 25 OOU C20 C20 C 0 1 Y N N -3.104 -2.197 -4.503 6.841 2.344 -0.368 C20 OOU 26 OOU C21 C21 C 0 1 Y N N -2.332 -2.287 -5.676 8.004 3.065 -0.598 C21 OOU 27 OOU C22 C22 C 0 1 Y N N -2.834 -1.812 -6.871 8.056 4.409 -0.283 C22 OOU 28 OOU C23 C23 C 0 1 Y N N -4.107 -1.254 -6.917 6.950 5.036 0.262 C23 OOU 29 OOU C24 C24 C 0 1 Y N N -4.878 -1.183 -5.766 5.790 4.319 0.492 C24 OOU 30 OOU C25 C25 C 0 1 Y N N -4.391 -1.641 -4.548 5.731 2.977 0.174 C25 OOU 31 OOU C26 C26 C 0 1 N N N 7.399 3.659 4.525 -5.536 2.669 0.736 C26 OOU 32 OOU O02 O2 O 0 1 N N N 6.856 3.550 5.627 -5.027 2.556 1.831 O02 OOU 33 OOU N06 N6 N 0 1 N N N 8.623 4.290 4.402 -5.826 3.893 0.251 N06 OOU 34 OOU C27 C27 C 0 1 N N N 5.524 3.981 2.856 -7.345 1.380 -0.367 C27 OOU 35 OOU C28 C28 C 0 1 N N N 5.968 5.377 2.361 -7.636 0.220 -1.321 C28 OOU 36 OOU C29 C29 C 0 1 N N N 6.744 5.279 1.034 -9.149 0.056 -1.476 C29 OOU 37 OOU C30 C30 C 0 1 N N N 4.751 6.295 2.170 -7.012 0.514 -2.687 C30 OOU 38 OOU C31 C31 C 0 1 N N N 9.270 4.840 5.590 -5.528 5.086 1.048 C31 OOU 39 OOU H1 H1 H 0 1 N N N 7.245 -5.350 -1.666 0.290 -6.567 0.465 H1 OOU 40 OOU H2 H2 H 0 1 N N N 2.650 -0.952 -0.230 0.468 -0.030 0.059 H2 OOU 41 OOU H3 H3 H 0 1 N N N 6.371 -1.847 0.809 -2.228 -2.784 0.504 H3 OOU 42 OOU H4 H4 H 0 1 N N N 3.495 -5.984 -3.988 4.487 -4.861 -0.076 H4 OOU 43 OOU H5 H5 H 0 1 N N N 2.327 -5.471 -2.968 4.301 -3.194 -0.155 H5 OOU 44 OOU H6 H6 H 0 1 N N N 6.157 0.056 -0.716 -1.601 -1.477 2.516 H6 OOU 45 OOU H7 H7 H 0 1 N N N 4.597 0.526 0.039 -1.453 -0.011 1.518 H7 OOU 46 OOU H8 H8 H 0 1 N N N 7.356 0.512 1.405 -3.990 -1.669 1.880 H8 OOU 47 OOU H9 H9 H 0 1 N N N 6.425 1.963 0.899 -3.658 -0.098 2.649 H9 OOU 48 OOU H10 H10 H 0 1 N N N 4.617 1.396 2.513 -3.474 0.957 0.413 H10 OOU 49 OOU H11 H11 H 0 1 N N N 4.873 -0.523 4.044 -4.249 -1.816 -0.600 H11 OOU 50 OOU H12 H12 H 0 1 N N N 6.434 -0.952 3.266 -4.101 -0.349 -1.599 H12 OOU 51 OOU H13 H13 H 0 1 N N N 3.682 -0.930 1.932 -1.712 -0.157 -0.963 H13 OOU 52 OOU H14 H14 H 0 1 N N N 4.618 -2.382 2.426 -2.044 -1.728 -1.732 H14 OOU 53 OOU H15 H15 H 0 1 N N N 5.901 1.724 4.476 -5.964 -0.564 0.364 H15 OOU 54 OOU H17 H17 H 0 1 N N N 7.479 3.096 2.444 -5.297 1.489 -1.026 H17 OOU 55 OOU H18 H18 H 0 1 N N N 1.337 -0.500 -2.661 4.167 -1.980 1.437 H18 OOU 56 OOU H19 H19 H 0 1 N N N -0.987 -0.569 -3.448 6.307 -0.807 1.132 H19 OOU 57 OOU H20 H20 H 0 1 N N N -1.248 -4.683 -2.305 4.637 1.415 -2.116 H20 OOU 58 OOU H21 H21 H 0 1 N N N 1.073 -4.597 -1.547 2.495 0.244 -1.823 H21 OOU 59 OOU H22 H22 H 0 1 N N N -1.347 -2.728 -5.641 8.868 2.576 -1.023 H22 OOU 60 OOU H23 H23 H 0 1 N N N -2.238 -1.874 -7.770 8.961 4.971 -0.462 H23 OOU 61 OOU H24 H24 H 0 1 N N N -4.496 -0.875 -7.851 6.993 6.087 0.507 H24 OOU 62 OOU H25 H25 H 0 1 N N N -5.873 -0.765 -5.817 4.928 4.811 0.918 H25 OOU 63 OOU H26 H26 H 0 1 N N N -4.992 -1.570 -3.653 4.825 2.418 0.354 H26 OOU 64 OOU H27 H27 H 0 1 N N N 9.062 4.369 3.507 -6.233 3.984 -0.625 H27 OOU 65 OOU H28 H28 H 0 1 N N N 4.868 4.106 3.730 -7.885 1.227 0.568 H28 OOU 66 OOU H29 H29 H 0 1 N N N 4.969 3.478 2.050 -7.667 2.316 -0.823 H29 OOU 67 OOU H30 H30 H 0 1 N N N 6.628 5.822 3.120 -7.211 -0.698 -0.917 H30 OOU 68 OOU H31 H31 H 0 1 N N N 7.617 4.622 1.166 -9.575 0.974 -1.880 H31 OOU 69 OOU H32 H32 H 0 1 N N N 6.087 4.864 0.255 -9.357 -0.771 -2.155 H32 OOU 70 OOU H33 H33 H 0 1 N N N 7.082 6.281 0.732 -9.594 -0.153 -0.503 H33 OOU 71 OOU H34 H34 H 0 1 N N N 4.194 6.368 3.116 -5.935 0.631 -2.576 H34 OOU 72 OOU H35 H35 H 0 1 N N N 5.091 7.296 1.867 -7.220 -0.312 -3.366 H35 OOU 73 OOU H36 H36 H 0 1 N N N 4.097 5.879 1.390 -7.438 1.432 -3.091 H36 OOU 74 OOU H37 H37 H 0 1 N N N 10.227 5.301 5.306 -6.074 5.039 1.990 H37 OOU 75 OOU H38 H38 H 0 1 N N N 8.617 5.600 6.044 -4.458 5.130 1.250 H38 OOU 76 OOU H39 H39 H 0 1 N N N 9.452 4.033 6.315 -5.831 5.976 0.496 H39 OOU 77 # 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 OOU C23 C22 DOUB Y N 1 OOU C23 C24 SING Y N 2 OOU C22 C21 SING Y N 3 OOU C24 C25 DOUB Y N 4 OOU C21 C20 DOUB Y N 5 OOU C25 C20 SING Y N 6 OOU C20 O01 SING N N 7 OOU N04 C04 SING N N 8 OOU O01 C17 SING N N 9 OOU C16 C17 DOUB Y N 10 OOU C16 C15 SING Y N 11 OOU C17 C18 SING Y N 12 OOU C15 C07 DOUB Y N 13 OOU C04 N01 DOUB Y N 14 OOU C04 C03 SING Y N 15 OOU N01 C01 SING Y N 16 OOU C18 C19 DOUB Y N 17 OOU C07 C19 SING Y N 18 OOU C07 C06 SING N N 19 OOU C03 C06 SING Y N 20 OOU C03 C02 DOUB Y N 21 OOU C01 N02 DOUB Y N 22 OOU C06 C05 DOUB Y N 23 OOU C02 N02 SING Y N 24 OOU C02 N03 SING Y N 25 OOU C05 N03 SING Y N 26 OOU N03 C08 SING N N 27 OOU C09 C08 SING N N 28 OOU C09 C10 SING N N 29 OOU C08 C13 SING N N 30 OOU C29 C28 SING N N 31 OOU C10 C11 SING N N 32 OOU C13 C12 SING N N 33 OOU C30 C28 SING N N 34 OOU C28 C27 SING N N 35 OOU C11 C12 SING N N 36 OOU C11 N05 SING N N 37 OOU C27 C14 SING N N 38 OOU C14 N05 SING N N 39 OOU C14 C26 SING N N 40 OOU N06 C26 SING N N 41 OOU N06 C31 SING N N 42 OOU C26 O02 DOUB N N 43 OOU C01 H1 SING N N 44 OOU C05 H2 SING N N 45 OOU C08 H3 SING N N 46 OOU N04 H4 SING N N 47 OOU N04 H5 SING N N 48 OOU C09 H6 SING N N 49 OOU C09 H7 SING N N 50 OOU C10 H8 SING N N 51 OOU C10 H9 SING N N 52 OOU C11 H10 SING N N 53 OOU C12 H11 SING N N 54 OOU C12 H12 SING N N 55 OOU C13 H13 SING N N 56 OOU C13 H14 SING N N 57 OOU N05 H15 SING N N 58 OOU C14 H17 SING N N 59 OOU C15 H18 SING N N 60 OOU C16 H19 SING N N 61 OOU C18 H20 SING N N 62 OOU C19 H21 SING N N 63 OOU C21 H22 SING N N 64 OOU C22 H23 SING N N 65 OOU C23 H24 SING N N 66 OOU C24 H25 SING N N 67 OOU C25 H26 SING N N 68 OOU N06 H27 SING N N 69 OOU C27 H28 SING N N 70 OOU C27 H29 SING N N 71 OOU C28 H30 SING N N 72 OOU C29 H31 SING N N 73 OOU C29 H32 SING N N 74 OOU C29 H33 SING N N 75 OOU C30 H34 SING N N 76 OOU C30 H35 SING N N 77 OOU C30 H36 SING N N 78 OOU C31 H37 SING N N 79 OOU C31 H38 SING N N 80 OOU C31 H39 SING N N 81 # 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 OOU InChI InChI 1.03 "InChI=1S/C31H38N6O2/c1-20(2)17-27(31(38)33-3)36-22-11-13-23(14-12-22)37-18-26(28-29(32)34-19-35-30(28)37)21-9-15-25(16-10-21)39-24-7-5-4-6-8-24/h4-10,15-16,18-20,22-23,27,36H,11-14,17H2,1-3H3,(H,33,38)(H2,32,34,35)/t22-,23-,27-/m0/s1" OOU InChIKey InChI 1.03 QWSTVNCCNITNGB-WCYRKSIYSA-N OOU SMILES_CANONICAL CACTVS 3.385 "CNC(=O)[C@H](CC(C)C)N[C@H]1CC[C@@H](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25" OOU SMILES CACTVS 3.385 "CNC(=O)[CH](CC(C)C)N[CH]1CC[CH](CC1)n2cc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25" OOU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)NC)NC1CCC(CC1)n2cc(c3c2ncnc3N)c4ccc(cc4)Oc5ccccc5" OOU SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NC)NC1CCC(CC1)n2cc(c3c2ncnc3N)c4ccc(cc4)Oc5ccccc5" # 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 OOU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OOU "Create component" 2016-10-07 PDBJ OOU "Initial release" 2017-10-04 RCSB #