data_R78
# 
_chem_comp.id                                    R78 
_chem_comp.name                                  4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H39 N7 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-18 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        521.654 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R78 
_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        2RKU 
_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 
R78 N1   N1   N 0 1 Y N N -42.799 11.946 18.089 1.137   -0.766 0.437  N1   R78 1  
R78 N3   N3   N 0 1 N N N -44.066 13.857 14.715 5.137   -0.304 -0.236 N3   R78 2  
R78 C4   C4   C 0 1 Y N N -41.864 12.424 17.247 1.908   -1.838 0.569  C4   R78 3  
R78 C5   C5   C 0 1 N N R -43.096 14.370 13.723 5.948   -1.142 0.652  C5   R78 4  
R78 C6   C6   C 0 1 N N N -41.676 14.291 14.116 5.456   -2.566 0.618  C6   R78 5  
R78 C7   C7   C 0 1 Y N N -46.323 11.511 18.720 -0.571  1.332  0.083  C7   R78 6  
R78 C8   C8   C 0 1 N N N -45.535 13.959 14.560 5.530   1.108  -0.131 C8   R78 7  
R78 C10  C10  C 0 1 N N N -42.855 11.855 12.869 7.491   -1.464 -1.286 C10  R78 8  
R78 C13  C13  C 0 1 N N N -47.345 14.939 13.303 6.743   2.893  -1.227 C13  R78 9  
R78 C15  C15  C 0 1 N N N -46.339 12.777 14.034 4.474   2.013  -0.799 C15  R78 10 
R78 C17  C17  C 0 1 Y N N -48.269 10.524 19.709 -2.722  2.181  0.742  C17  R78 11 
R78 C20  C20  C 0 1 Y N N -47.118 12.296 17.889 -1.163  0.151  -0.351 C20  R78 12 
R78 C21  C21  C 0 1 N N N -50.558 11.055 19.015 -4.775  0.809  0.424  C21  R78 13 
R78 C22  C22  C 0 1 N N N -52.779 10.979 18.112 -6.795  -0.520 0.120  C22  R78 14 
R78 C24  C24  C 0 1 N N N -54.958 12.016 17.568 -8.995  -0.154 -1.003 C24  R78 15 
R78 C28  C28  C 0 1 N N N -54.593 9.741  16.807 -8.637  -2.201 0.245  C28  R78 16 
R78 O2   O2   O 0 1 N N N -50.980 10.651 20.097 -5.462  1.691  0.900  O2   R78 17 
R78 N6   N6   N 0 1 N N N -51.346 11.234 17.972 -5.346  -0.337 0.003  N6   R78 18 
R78 C29  C29  C 0 1 N N N -53.094 9.863  17.120 -7.119  -2.015 0.184  C29  R78 19 
R78 N7   N7   N 0 1 N N N -55.215 11.044 16.488 -9.253  -1.599 -0.945 N7   R78 20 
R78 C30  C30  C 0 1 N N N -56.679 10.890 16.405 -10.694 -1.879 -0.990 C30  R78 21 
R78 C23  C23  C 0 1 N N N -53.454 12.260 17.662 -7.488  0.093  -1.100 C23  R78 22 
R78 C18  C18  C 0 1 Y N N -49.075 11.281 18.871 -3.316  0.992  0.306  C18  R78 23 
R78 C16  C16  C 0 1 Y N N -46.890 10.625 19.633 -1.357  2.349  0.630  C16  R78 24 
R78 O3   O3   O 0 1 N N N -46.052 9.869  20.433 -0.776  3.503  1.054  O3   R78 25 
R78 C31  C31  C 0 1 N N N -46.485 8.779  21.267 -1.640  4.500  1.604  C31  R78 26 
R78 C19  C19  C 0 1 Y N N -48.523 12.172 17.939 -2.525  -0.021 -0.241 C19  R78 27 
R78 N5   N5   N 0 1 N N N -44.955 11.536 18.739 0.808   1.500  -0.025 N5   R78 28 
R78 C1   C1   C 0 1 Y N N -44.115 12.047 17.824 1.652   0.407  0.101  C1   R78 29 
R78 N2   N2   N 0 1 Y N N -44.537 12.678 16.725 2.949   0.567  -0.119 N2   R78 30 
R78 C2   C2   C 0 1 Y N N -43.626 13.212 15.872 3.783   -0.460 -0.006 C2   R78 31 
R78 C14  C14  C 0 1 N N N -47.560 13.439 13.415 5.246   3.148  -1.496 C14  R78 32 
R78 C12  C12  C 0 1 N N N -45.918 15.195 13.766 6.824   1.373  -0.940 C12  R78 33 
R78 C9   C9   C 0 1 N N N -43.150 13.344 12.547 7.408   -1.099 0.197  C9   R78 34 
R78 O1   O1   O 0 1 N N N -40.835 14.806 13.336 6.240   -3.487 0.711  O1   R78 35 
R78 N4   N4   N 0 1 N N N -41.299 13.661 15.235 4.132   -2.808 0.482  N4   R78 36 
R78 C11  C11  C 0 1 N N N -39.881 13.523 15.624 3.615   -4.178 0.474  C11  R78 37 
R78 C3   C3   C 0 1 Y N N -42.267 13.088 16.113 3.267   -1.712 0.350  C3   R78 38 
R78 H4   H4   H 0 1 N N N -40.814 12.288 17.459 1.482   -2.792 0.844  H4   R78 39 
R78 H5   H5   H 0 1 N N N -43.366 15.421 13.540 5.878   -0.761 1.671  H5   R78 40 
R78 H8   H8   H 0 1 N N N -45.829 14.002 15.619 5.666   1.388  0.913  H8   R78 41 
R78 H10  H10  H 0 1 N N N -42.785 11.283 11.932 7.245   -2.518 -1.415 H10  R78 42 
R78 H10A H10A H 0 0 N N N -41.904 11.780 13.416 6.785   -0.855 -1.850 H10A R78 43 
R78 H10B H10B H 0 0 N N N -43.667 11.446 13.488 8.502   -1.280 -1.650 H10B R78 44 
R78 H13  H13  H 0 1 N N N -47.481 15.274 12.264 7.337   3.148  -2.104 H13  R78 45 
R78 H13A H13A H 0 0 N N N -48.071 15.495 13.915 7.077   3.463  -0.359 H13A R78 46 
R78 H15  H15  H 0 1 N N N -45.771 12.198 13.291 3.905   1.443  -1.534 H15  R78 47 
R78 H15A H15A H 0 0 N N N -46.596 12.049 14.818 3.804   2.425  -0.045 H15A R78 48 
R78 H17  H17  H 0 1 N N N -48.720 9.852  20.425 -3.331  2.966  1.165  H17  R78 49 
R78 H20  H20  H 0 1 N N N -46.661 12.998 17.208 -0.552  -0.633 -0.774 H20  R78 50 
R78 H22  H22  H 0 1 N N N -53.099 10.699 19.127 -7.152  -0.030 1.026  H22  R78 51 
R78 H24  H24  H 0 1 N N N -55.474 12.962 17.346 -9.490  0.268  -1.877 H24  R78 52 
R78 H24A H24A H 0 0 N N N -55.333 11.620 18.524 -9.383  0.320  -0.102 H24A R78 53 
R78 H28  H28  H 0 1 N N N -54.714 9.076  15.939 -8.871  -3.265 0.276  H28  R78 54 
R78 H28A H28A H 0 0 N N N -55.091 9.343  17.703 -9.026  -1.717 1.140  H28A R78 55 
R78 HN6  HN6  H 0 1 N N N -50.968 11.540 17.098 -4.798  -1.041 -0.377 HN6  R78 56 
R78 H29  H29  H 0 1 N N N -52.562 10.075 16.181 -6.727  -2.511 -0.703 H29  R78 57 
R78 H29A H29A H 0 0 N N N -52.774 8.915  17.577 -6.663  -2.448 1.075  H29A R78 58 
R78 H30  H30  H 0 1 N N N -57.102 10.852 17.420 -11.111 -1.486 -1.917 H30  R78 59 
R78 H30A H30A H 0 0 N N N -57.107 11.745 15.861 -10.857 -2.956 -0.945 H30A R78 60 
R78 H30B H30B H 0 0 N N N -56.920 9.958  15.872 -11.183 -1.402 -0.140 H30B R78 61 
R78 H23  H23  H 0 1 N N N -53.253 13.060 18.389 -7.296  1.165  -1.128 H23  R78 62 
R78 H23A H23A H 0 0 N N N -53.063 12.564 16.680 -7.101  -0.370 -2.009 H23A R78 63 
R78 H31  H31  H 0 1 N N N -46.595 7.871  20.656 -2.374  4.799  0.855  H31  R78 64 
R78 H31A H31A H 0 0 N N N -45.739 8.602  22.055 -2.155  4.095  2.475  H31A R78 65 
R78 H31B H31B H 0 0 N N N -47.452 9.031  21.727 -1.051  5.368  1.901  H31B R78 66 
R78 H19  H19  H 0 1 N N N -49.155 12.747 17.278 -2.982  -0.939 -0.579 H19  R78 67 
R78 HN5  HN5  H 0 1 N N N -44.524 11.119 19.539 1.179   2.382  -0.187 HN5  R78 68 
R78 H14  H14  H 0 1 N N N -48.437 13.245 14.050 4.950   4.111  -1.079 H14  R78 69 
R78 H14A H14A H 0 0 N N N -47.722 13.024 12.409 5.051   3.128  -2.568 H14A R78 70 
R78 H12  H12  H 0 1 N N N -45.863 16.098 14.392 7.706   1.138  -0.345 H12  R78 71 
R78 H12A H12A H 0 0 N N N -45.236 15.368 12.920 6.822   0.804  -1.870 H12A R78 72 
R78 H9   H9   H 0 1 N N N -44.170 13.384 12.138 7.806   -0.095 0.347  H9   R78 73 
R78 H9A  H9A  H 0 1 N N N -42.340 13.651 11.869 7.991   -1.812 0.780  H9A  R78 74 
R78 H11  H11  H 0 1 N N N -39.254 13.489 14.721 4.443   -4.879 0.589  H11  R78 75 
R78 H11A H11A H 0 0 N N N -39.585 14.383 16.243 2.914   -4.307 1.298  H11A R78 76 
R78 H11B H11B H 0 0 N N N -39.747 12.594 16.198 3.106   -4.369 -0.471 H11B R78 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 
R78 N1  C4   DOUB Y N 1  
R78 N1  C1   SING Y N 2  
R78 N3  C5   SING N N 3  
R78 N3  C8   SING N N 4  
R78 N3  C2   SING N N 5  
R78 C4  C3   SING Y N 6  
R78 C5  C6   SING N N 7  
R78 C5  C9   SING N N 8  
R78 C6  O1   DOUB N N 9  
R78 C6  N4   SING N N 10 
R78 C7  C20  DOUB N N 11 
R78 C7  C16  SING N N 12 
R78 C7  N5   SING Y N 13 
R78 C8  C15  SING Y N 14 
R78 C8  C12  SING N N 15 
R78 C10 C9   SING N N 16 
R78 C13 C14  SING N N 17 
R78 C13 C12  SING N N 18 
R78 C15 C14  SING N N 19 
R78 C17 C18  SING N N 20 
R78 C17 C16  DOUB N N 21 
R78 C20 C19  SING N N 22 
R78 C21 O2   DOUB N N 23 
R78 C21 N6   SING N N 24 
R78 C21 C18  SING N N 25 
R78 C22 N6   SING N N 26 
R78 C22 C29  SING N N 27 
R78 C22 C23  SING N N 28 
R78 C24 N7   SING N N 29 
R78 C24 C23  SING Y N 30 
R78 C28 C29  SING Y N 31 
R78 C28 N7   SING N N 32 
R78 N7  C30  SING Y N 33 
R78 C18 C19  DOUB N N 34 
R78 C16 O3   SING N N 35 
R78 O3  C31  SING N N 36 
R78 N5  C1   SING N N 37 
R78 C1  N2   DOUB N N 38 
R78 N2  C2   SING N N 39 
R78 C2  C3   DOUB N N 40 
R78 N4  C11  SING N N 41 
R78 N4  C3   SING N N 42 
R78 C4  H4   SING N N 43 
R78 C5  H5   SING N N 44 
R78 C8  H8   SING N N 45 
R78 C10 H10  SING N N 46 
R78 C10 H10A SING N N 47 
R78 C10 H10B SING N N 48 
R78 C13 H13  SING N N 49 
R78 C13 H13A SING N N 50 
R78 C15 H15  SING N N 51 
R78 C15 H15A SING N N 52 
R78 C17 H17  SING N N 53 
R78 C20 H20  SING N N 54 
R78 C22 H22  SING N N 55 
R78 C24 H24  SING N N 56 
R78 C24 H24A SING N N 57 
R78 C28 H28  SING N N 58 
R78 C28 H28A SING Y N 59 
R78 N6  HN6  SING N N 60 
R78 C29 H29  SING N N 61 
R78 C29 H29A SING N N 62 
R78 C30 H30  SING N N 63 
R78 C30 H30A SING N N 64 
R78 C30 H30B SING N N 65 
R78 C23 H23  SING N N 66 
R78 C23 H23A SING N N 67 
R78 C31 H31  SING Y N 68 
R78 C31 H31A SING Y N 69 
R78 C31 H31B SING Y N 70 
R78 C19 H19  SING N N 71 
R78 N5  HN5  SING N N 72 
R78 C14 H14  SING N N 73 
R78 C14 H14A SING N N 74 
R78 C12 H12  SING N N 75 
R78 C12 H12A SING N N 76 
R78 C9  H9   SING N N 77 
R78 C9  H9A  SING N N 78 
R78 C11 H11  SING N N 79 
R78 C11 H11A SING N N 80 
R78 C11 H11B 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 
R78 SMILES           ACDLabs              10.04 O=C5N(c1c(nc(nc1)Nc3ccc(C(=O)NC2CCN(C)CC2)cc3OC)N(C4CCCC4)C5CC)C 
R78 InChI            InChI                1.02b 
InChI=1/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1/f/h30-31H 
R78 InChIKey         InChI                1.02b XQVVPGYIWAGRNI-MDMAVXMZDY 
R78 SMILES_CANONICAL CACTVS               3.341 CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O 
R78 SMILES           CACTVS               3.341 CC[CH]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O 
R78 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C)C 
R78 SMILES           "OpenEye OEToolkits" 1.5.0 CCC1C(=O)N(c2cnc(nc2N1C3CCCC3)Nc4ccc(cc4OC)C(=O)NC5CCN(CC5)C)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 
R78 "SYSTEMATIC NAME" ACDLabs              10.04 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide 
R78 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide                
# 
