data_4UQ
# 
_chem_comp.id                                    4UQ 
_chem_comp.name                                  "6-{(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl}-2-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}pyridine-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H40 N6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-06-01 
_chem_comp.pdbx_modified_date                    2015-09-18 
_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                        584.708 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4UQ 
_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        5BPY 
_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 
4UQ C13 C1  C 0 1 Y N N 10.218 -12.509 33.726 -4.368 1.517  0.240  C13 4UQ 1  
4UQ C16 C2  C 0 1 N N N 10.448 -13.480 32.610 -4.638 2.896  0.690  C16 4UQ 2  
4UQ C15 C3  C 0 1 Y N N 10.685 -10.415 34.836 -5.171 -0.658 -0.386 C15 4UQ 3  
4UQ C19 C4  C 0 1 N N N 10.157 -14.144 30.272 -3.026 3.712  -0.971 C19 4UQ 4  
4UQ C20 C5  C 0 1 N N N 8.911  -14.561 29.533 -3.389 4.625  -2.148 C20 4UQ 5  
4UQ C22 C6  C 0 1 N N N 7.680  -12.768 30.355 -4.574 6.151  -0.724 C22 4UQ 6  
4UQ C23 C7  C 0 1 N N N 8.845  -12.227 31.141 -4.272 5.317  0.526  C23 4UQ 7  
4UQ C11 C8  C 0 1 Y N N 9.340  -12.068 35.933 -2.803 -0.194 -0.387 C11 4UQ 8  
4UQ C12 C9  C 0 1 Y N N 9.472  -12.901 34.834 -3.052 1.094  0.028  C12 4UQ 9  
4UQ C34 C10 C 0 1 Y N N 11.172 -8.802  30.523 4.439  0.891  0.687  C34 4UQ 10 
4UQ C27 C11 C 0 1 N N R 11.553 -6.591  33.580 1.099  -0.081 2.218  C27 4UQ 11 
4UQ N1  N1  N 0 1 N N N 12.346 -6.321  35.891 0.439  -2.271 1.341  N1  4UQ 12 
4UQ N2  N2  N 0 1 Y N N 11.015 -8.105  36.558 -1.571 -2.391 0.148  N2  4UQ 13 
4UQ C3  C12 C 0 1 Y N N 11.507 -6.894  36.849 -0.477 -2.991 0.593  C3  4UQ 14 
4UQ C4  C13 C 0 1 Y N N 11.209 -6.243  38.060 -0.232 -4.336 0.319  C4  4UQ 15 
4UQ C5  C14 C 0 1 Y N N 10.409 -6.913  38.976 -1.136 -5.050 -0.420 C5  4UQ 16 
4UQ C6  C15 C 0 1 Y N N 9.916  -8.193  38.698 -2.289 -4.398 -0.882 C6  4UQ 17 
4UQ C7  C16 C 0 1 Y N N 10.237 -8.763  37.431 -2.474 -3.040 -0.570 C7  4UQ 18 
4UQ C8  C17 C 0 1 N N N 9.145  -8.917  39.767 -3.289 -5.124 -1.681 C8  4UQ 19 
4UQ N9  N3  N 0 1 N N N 9.760  -9.999  37.085 -3.605 -2.378 -1.016 N9  4UQ 20 
4UQ C10 C18 C 0 1 Y N N 9.941  -10.816 35.943 -3.860 -1.076 -0.596 C10 4UQ 21 
4UQ C14 C19 C 0 1 Y N N 10.821 -11.254 33.742 -5.427 0.629  0.029  C14 4UQ 22 
4UQ N17 N4  N 0 1 N N N 9.814  -13.298 31.430 -4.005 3.932  0.106  N17 4UQ 23 
4UQ O18 O1  O 0 1 N N N 11.262 -14.371 32.769 -5.432 3.097  1.589  O18 4UQ 24 
4UQ O21 O2  O 0 1 N N N 8.118  -13.433 29.174 -3.525 5.968  -1.678 O21 4UQ 25 
4UQ N24 N5  N 0 1 N N N 8.608  -8.198  40.754 -3.159 -6.451 -1.879 N24 4UQ 26 
4UQ O25 O3  O 0 1 N N N 9.041  -10.146 39.724 -4.234 -4.527 -2.161 O25 4UQ 27 
4UQ C26 C20 C 0 1 N N N 12.592 -7.004  34.617 -0.001 -0.881 1.515  C26 4UQ 28 
4UQ C28 C21 C 0 1 N N N 11.584 -5.082  33.377 1.395  -0.717 3.579  C28 4UQ 29 
4UQ C29 C22 C 0 1 N N N 11.442 -4.344  34.706 1.805  -2.178 3.372  C29 4UQ 30 
4UQ C30 C23 C 0 1 N N N 12.453 -4.868  35.727 0.685  -2.917 2.636  C30 4UQ 31 
4UQ N31 N6  N 0 1 N N N 11.723 -7.274  32.300 2.312  -0.092 1.397  N31 4UQ 32 
4UQ C32 C24 C 0 1 N N N 10.812 -8.109  31.799 3.214  0.902  1.516  C32 4UQ 33 
4UQ O33 O4  O 0 1 N N N 9.738  -8.314  32.356 3.022  1.808  2.303  O33 4UQ 34 
4UQ C35 C25 C 0 1 Y N N 12.357 -9.525  30.396 5.376  1.919  0.807  C35 4UQ 35 
4UQ C36 C26 C 0 1 Y N N 12.638 -10.221 29.233 6.516  1.903  0.031  C36 4UQ 36 
4UQ C37 C27 C 0 1 Y N N 11.758 -10.213 28.155 6.733  0.871  -0.864 C37 4UQ 37 
4UQ C38 C28 C 0 1 Y N N 10.587 -9.472  28.280 5.808  -0.151 -0.988 C38 4UQ 38 
4UQ C39 C29 C 0 1 Y N N 10.296 -8.777  29.443 4.666  -0.150 -0.214 C39 4UQ 39 
4UQ C40 C30 C 0 1 N N N 12.090 -10.972 26.861 7.978  0.863  -1.713 C40 4UQ 40 
4UQ C41 C31 C 0 1 N N N 10.820 -11.379 26.099 8.784  -0.404 -1.424 C41 4UQ 41 
4UQ C42 C32 C 0 1 N N N 12.881 -12.256 27.155 7.587  0.893  -3.192 C42 4UQ 42 
4UQ C43 C33 C 0 1 N N N 12.935 -10.094 25.927 8.826  2.093  -1.385 C43 4UQ 43 
4UQ H1  H1  H 0 1 N N N 11.159 -9.444  34.830 -5.989 -1.344 -0.549 H1  4UQ 44 
4UQ H2  H2  H 0 1 N N N 10.686 -15.042 30.624 -3.060 2.671  -1.290 H2  4UQ 45 
4UQ H3  H3  H 0 1 N N N 10.809 -13.578 29.591 -2.026 3.955  -0.613 H3  4UQ 46 
4UQ H4  H4  H 0 1 N N N 8.317  -15.225 30.178 -2.602 4.580  -2.900 H4  4UQ 47 
4UQ H5  H5  H 0 1 N N N 9.200  -15.101 28.619 -4.331 4.295  -2.587 H5  4UQ 48 
4UQ H6  H6  H 0 1 N N N 7.020  -11.935 30.073 -5.521 5.828  -1.157 H6  4UQ 49 
4UQ H7  H7  H 0 1 N N N 7.124  -13.480 30.982 -4.640 7.205  -0.452 H7  4UQ 50 
4UQ H8  H8  H 0 1 N N N 9.341  -11.438 30.556 -3.396 5.722  1.034  H8  4UQ 51 
4UQ H9  H9  H 0 1 N N N 8.478  -11.806 32.088 -5.129 5.338  1.198  H9  4UQ 52 
4UQ H10 H10 H 0 1 N N N 8.766  -12.394 36.788 -1.787 -0.521 -0.551 H10 4UQ 53 
4UQ H11 H11 H 0 1 N N N 8.990  -13.867 34.837 -2.232 1.778  0.189  H11 4UQ 54 
4UQ H12 H12 H 0 1 N N N 10.563 -6.851  33.982 0.765  0.947  2.362  H12 4UQ 55 
4UQ H13 H13 H 0 1 N N N 11.590 -5.255  38.270 0.665  -4.812 0.687  H13 4UQ 56 
4UQ H14 H14 H 0 1 N N N 10.164 -6.440  39.916 -0.965 -6.093 -0.644 H14 4UQ 57 
4UQ H15 H15 H 0 1 N N N 9.165  -10.406 37.778 -4.220 -2.822 -1.621 H15 4UQ 58 
4UQ H16 H16 H 0 1 N N N 11.402 -10.931 32.891 -6.444 0.952  0.192  H16 4UQ 59 
4UQ H17 H17 H 0 1 N N N 8.104  -8.654  41.487 -2.406 -6.927 -1.495 H17 4UQ 60 
4UQ H18 H18 H 0 1 N N N 8.710  -7.203  40.760 -3.818 -6.929 -2.405 H18 4UQ 61 
4UQ H19 H19 H 0 1 N N N 12.536 -8.091  34.773 -0.908 -0.860 2.120  H19 4UQ 62 
4UQ H20 H20 H 0 1 N N N 13.594 -6.737  34.251 -0.204 -0.439 0.540  H20 4UQ 63 
4UQ H21 H21 H 0 1 N N N 12.540 -4.802  32.911 2.208  -0.176 4.064  H21 4UQ 64 
4UQ H22 H22 H 0 1 N N N 10.755 -4.792  32.715 0.503  -0.674 4.204  H22 4UQ 65 
4UQ H23 H23 H 0 1 N N N 11.617 -3.270  34.543 2.719  -2.220 2.780  H23 4UQ 66 
4UQ H24 H24 H 0 1 N N N 10.424 -4.495  35.096 1.976  -2.648 4.341  H24 4UQ 67 
4UQ H25 H25 H 0 1 N N N 13.468 -4.621  35.384 -0.225 -2.887 3.235  H25 4UQ 68 
4UQ H26 H26 H 0 1 N N N 12.265 -4.384  36.697 0.979  -3.954 2.475  H26 4UQ 69 
4UQ H27 H27 H 0 1 N N N 12.559 -7.108  31.777 2.466  -0.814 0.769  H27 4UQ 70 
4UQ H28 H28 H 0 1 N N N 13.063 -9.542  31.213 5.208  2.726  1.506  H28 4UQ 71 
4UQ H29 H29 H 0 1 N N N 13.558 -10.781 29.161 7.241  2.698  0.123  H29 4UQ 72 
4UQ H30 H30 H 0 1 N N N 9.891  -9.438  27.455 5.983  -0.954 -1.689 H30 4UQ 73 
4UQ H31 H31 H 0 1 N N N 9.379  -8.210  29.511 3.946  -0.948 -0.312 H31 4UQ 74 
4UQ H32 H32 H 0 1 N N N 10.192 -12.011 26.744 9.685  -0.410 -2.039 H32 4UQ 75 
4UQ H33 H33 H 0 1 N N N 10.260 -10.477 25.812 9.063  -0.426 -0.371 H33 4UQ 76 
4UQ H34 H34 H 0 1 N N N 11.099 -11.941 25.195 8.180  -1.281 -1.658 H34 4UQ 77 
4UQ H35 H35 H 0 1 N N N 12.295 -12.903 27.824 7.012  1.796  -3.398 H35 4UQ 78 
4UQ H36 H36 H 0 1 N N N 13.080 -12.788 26.213 8.487  0.888  -3.806 H36 4UQ 79 
4UQ H37 H37 H 0 1 N N N 13.834 -11.997 27.638 6.982  0.017  -3.426 H37 4UQ 80 
4UQ H38 H38 H 0 1 N N N 13.855 -9.785  26.446 8.252  2.997  -1.591 H38 4UQ 81 
4UQ H39 H39 H 0 1 N N N 13.197 -10.666 25.025 9.105  2.072  -0.332 H39 4UQ 82 
4UQ H40 H40 H 0 1 N N N 12.358 -9.202  25.641 9.727  2.088  -1.999 H40 4UQ 83 
# 
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 
4UQ C43 C40 SING N N 1  
4UQ C41 C40 SING N N 2  
4UQ C40 C42 SING N N 3  
4UQ C40 C37 SING N N 4  
4UQ C37 C38 DOUB Y N 5  
4UQ C37 C36 SING Y N 6  
4UQ C38 C39 SING Y N 7  
4UQ O21 C20 SING N N 8  
4UQ O21 C22 SING N N 9  
4UQ C36 C35 DOUB Y N 10 
4UQ C39 C34 DOUB Y N 11 
4UQ C20 C19 SING N N 12 
4UQ C19 N17 SING N N 13 
4UQ C22 C23 SING N N 14 
4UQ C35 C34 SING Y N 15 
4UQ C34 C32 SING N N 16 
4UQ C23 N17 SING N N 17 
4UQ N17 C16 SING N N 18 
4UQ C32 N31 SING N N 19 
4UQ C32 O33 DOUB N N 20 
4UQ N31 C27 SING N N 21 
4UQ C16 O18 DOUB N N 22 
4UQ C16 C13 SING N N 23 
4UQ C28 C27 SING N N 24 
4UQ C28 C29 SING N N 25 
4UQ C27 C26 SING N N 26 
4UQ C13 C14 DOUB Y N 27 
4UQ C13 C12 SING Y N 28 
4UQ C14 C15 SING Y N 29 
4UQ C26 N1  SING N N 30 
4UQ C29 C30 SING N N 31 
4UQ C12 C11 DOUB Y N 32 
4UQ C15 C10 DOUB Y N 33 
4UQ C30 N1  SING N N 34 
4UQ N1  C3  SING N N 35 
4UQ C11 C10 SING Y N 36 
4UQ C10 N9  SING N N 37 
4UQ N2  C3  DOUB Y N 38 
4UQ N2  C7  SING Y N 39 
4UQ C3  C4  SING Y N 40 
4UQ N9  C7  SING N N 41 
4UQ C7  C6  DOUB Y N 42 
4UQ C4  C5  DOUB Y N 43 
4UQ C6  C5  SING Y N 44 
4UQ C6  C8  SING N N 45 
4UQ O25 C8  DOUB N N 46 
4UQ C8  N24 SING N N 47 
4UQ C15 H1  SING N N 48 
4UQ C19 H2  SING N N 49 
4UQ C19 H3  SING N N 50 
4UQ C20 H4  SING N N 51 
4UQ C20 H5  SING N N 52 
4UQ C22 H6  SING N N 53 
4UQ C22 H7  SING N N 54 
4UQ C23 H8  SING N N 55 
4UQ C23 H9  SING N N 56 
4UQ C11 H10 SING N N 57 
4UQ C12 H11 SING N N 58 
4UQ C27 H12 SING N N 59 
4UQ C4  H13 SING N N 60 
4UQ C5  H14 SING N N 61 
4UQ N9  H15 SING N N 62 
4UQ C14 H16 SING N N 63 
4UQ N24 H17 SING N N 64 
4UQ N24 H18 SING N N 65 
4UQ C26 H19 SING N N 66 
4UQ C26 H20 SING N N 67 
4UQ C28 H21 SING N N 68 
4UQ C28 H22 SING N N 69 
4UQ C29 H23 SING N N 70 
4UQ C29 H24 SING N N 71 
4UQ C30 H25 SING N N 72 
4UQ C30 H26 SING N N 73 
4UQ N31 H27 SING N N 74 
4UQ C35 H28 SING N N 75 
4UQ C36 H29 SING N N 76 
4UQ C38 H30 SING N N 77 
4UQ C39 H31 SING N N 78 
4UQ C41 H32 SING N N 79 
4UQ C41 H33 SING N N 80 
4UQ C41 H34 SING N N 81 
4UQ C42 H35 SING N N 82 
4UQ C42 H36 SING N N 83 
4UQ C42 H37 SING N N 84 
4UQ C43 H38 SING N N 85 
4UQ C43 H39 SING N N 86 
4UQ C43 H40 SING N N 87 
# 
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 
4UQ SMILES           ACDLabs              12.01 "c1(ccc(cc1)Nc4nc(N2CC(CCC2)NC(c3ccc(cc3)C(C)(C)C)=O)ccc4C(N)=O)C(=O)N5CCOCC5" 
4UQ InChI            InChI                1.03  
"InChI=1S/C33H40N6O4/c1-33(2,3)24-10-6-22(7-11-24)31(41)36-26-5-4-16-39(21-26)28-15-14-27(29(34)40)30(37-28)35-25-12-8-23(9-13-25)32(42)38-17-19-43-20-18-38/h6-15,26H,4-5,16-21H2,1-3H3,(H2,34,40)(H,35,37)(H,36,41)/t26-/m1/s1" 
4UQ InChIKey         InChI                1.03  HIYRPMYMGBHLMP-AREMUKBSSA-N 
4UQ SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)c1ccc(cc1)C(=O)N[C@@H]2CCCN(C2)c3ccc(C(N)=O)c(Nc4ccc(cc4)C(=O)N5CCOCC5)n3" 
4UQ SMILES           CACTVS               3.385 "CC(C)(C)c1ccc(cc1)C(=O)N[CH]2CCCN(C2)c3ccc(C(N)=O)c(Nc4ccc(cc4)C(=O)N5CCOCC5)n3" 
4UQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)c1ccc(cc1)C(=O)N[C@@H]2CCCN(C2)c3ccc(c(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)C(=O)N" 
4UQ SMILES           "OpenEye OEToolkits" 1.9.2 "CC(C)(C)c1ccc(cc1)C(=O)NC2CCCN(C2)c3ccc(c(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)C(=O)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 
4UQ "SYSTEMATIC NAME" ACDLabs              12.01 "6-{(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl}-2-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}pyridine-3-carboxamide"      
4UQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[(3R)-3-[(4-tert-butylphenyl)carbonylamino]piperidin-1-yl]-2-[(4-morpholin-4-ylcarbonylphenyl)amino]pyridine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4UQ "Create component" 2015-06-01 RCSB 
4UQ "Initial release"  2015-09-23 RCSB 
# 
