data_0NR
# 
_chem_comp.id                                    0NR 
_chem_comp.name                                  "methyl 3-(4-{[(1R,2S,3S,5S,7s)-5-aminotricyclo[3.3.1.1~3,7~]dec-2-yl]carbamoyl}benzyl)-4-oxo-1-phenyl-1,4-dihydro-1,8-naphthyridine-2-carboxylate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H34 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-03-23 
_chem_comp.pdbx_modified_date                    2013-05-24 
_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                        562.658 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0NR 
_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        4E73 
_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 
0NR C1  C1  C 0 1 Y N N 0.856  -3.191 12.462 -4.264 1.996  -1.090 C1  0NR 1  
0NR C2  C2  C 0 1 Y N N 1.938  -4.130 12.429 -4.692 2.953  -2.014 C2  0NR 2  
0NR C3  C3  C 0 1 Y N N 2.875  -4.200 13.504 -5.476 2.529  -3.071 C3  0NR 3  
0NR C4  C4  C 0 1 Y N N 2.695  -3.322 14.565 -5.806 1.186  -3.178 C4  0NR 4  
0NR N5  N5  N 0 1 Y N N 1.657  -2.408 14.616 -5.392 0.301  -2.296 N5  0NR 5  
0NR C6  C6  C 0 1 Y N N 0.731  -2.330 13.579 -4.637 0.649  -1.262 C6  0NR 6  
0NR N7  N7  N 0 1 N N N -0.354 -1.376 13.637 -4.213 -0.289 -0.351 N7  0NR 7  
0NR C8  C8  C 0 1 Y N N -0.463 -0.501 14.801 -4.587 -1.625 -0.527 C8  0NR 8  
0NR C9  C9  C 0 1 N N N -1.310 -1.322 12.546 -3.435 0.049  0.720  C9  0NR 9  
0NR C10 C10 C 0 1 N N N -1.276 -2.112 11.404 -3.035 1.324  0.953  C10 0NR 10 
0NR C11 C11 C 0 1 N N N -2.245 -2.106 10.185 -2.178 1.641  2.151  C11 0NR 11 
0NR C12 C12 C 0 1 Y N N -1.879 -0.935 9.272  -0.727 1.649  1.742  C12 0NR 12 
0NR C13 C13 C 0 1 N N N -0.137 -3.116 11.335 -3.422 2.360  0.060  C13 0NR 13 
0NR O14 O14 O 0 1 N N N -0.014 -3.875 10.366 -3.076 3.514  0.246  O14 0NR 14 
0NR C15 C15 C 0 1 Y N N 0.451  0.600  14.956 -5.739 -2.111 0.080  C15 0NR 15 
0NR C16 C16 C 0 1 Y N N 0.363  1.464  16.064 -6.105 -3.431 -0.095 C16 0NR 16 
0NR C17 C17 C 0 1 Y N N -0.638 1.252  17.044 -5.328 -4.268 -0.874 C17 0NR 17 
0NR C18 C18 C 0 1 Y N N -1.555 0.167  16.919 -4.182 -3.788 -1.480 C18 0NR 18 
0NR C19 C19 C 0 1 Y N N -1.471 -0.702 15.810 -3.812 -2.468 -1.313 C19 0NR 19 
0NR C20 C20 C 0 1 N N N -2.448 -0.327 12.624 -3.014 -1.015 1.661  C20 0NR 20 
0NR O21 O21 O 0 1 N N N -3.617 -0.675 12.697 -2.123 -1.780 1.354  O21 0NR 21 
0NR O22 O22 O 0 1 N N N -1.950 0.947  12.616 -3.621 -1.134 2.858  O22 0NR 22 
0NR C23 C23 C 0 1 N N N -2.937 1.988  12.699 -3.157 -2.199 3.729  C23 0NR 23 
0NR C24 C24 C 0 1 Y N N -0.665 -0.963 8.520  -0.142 2.822  1.302  C24 0NR 24 
0NR C25 C25 C 0 1 Y N N -0.286 0.122  7.697  1.186  2.836  0.927  C25 0NR 25 
0NR C26 C26 C 0 1 Y N N -1.119 1.274  7.603  1.939  1.663  0.992  C26 0NR 26 
0NR C27 C27 C 0 1 Y N N -2.345 1.320  8.345  1.342  0.482  1.437  C27 0NR 27 
0NR C28 C28 C 0 1 Y N N -2.720 0.220  9.175  0.015  0.483  1.814  C28 0NR 28 
0NR C29 C29 C 0 1 N N N -0.740 2.445  6.756  3.362  1.671  0.591  C29 0NR 29 
0NR O30 O30 O 0 1 N N N -1.066 3.580  7.118  3.878  2.700  0.203  O30 0NR 30 
0NR N31 N31 N 0 1 N N N 0.000  2.173  5.613  4.086  0.536  0.655  N31 0NR 31 
0NR C32 C32 C 0 1 N N N 0.422  3.225  4.683  5.496  0.543  0.258  C32 0NR 32 
0NR C33 C33 C 0 1 N N R 0.484  2.721  3.182  5.600  0.351  -1.256 C33 0NR 33 
0NR C34 C34 C 0 1 N N N 1.609  1.630  3.007  4.968  -0.988 -1.645 C34 0NR 34 
0NR C35 C35 C 0 1 N N N 3.004  2.227  3.426  5.704  -2.125 -0.934 C35 0NR 35 
0NR C36 C36 C 0 1 N N N 2.929  2.709  4.916  5.600  -1.932 0.580  C36 0NR 36 
0NR C37 C37 C 0 1 N N S 1.832  3.813  5.088  6.232  -0.594 0.969  C37 0NR 37 
0NR C38 C38 C 0 1 N N N 3.338  3.455  2.506  7.177  -2.117 -1.349 C38 0NR 38 
0NR C39 C39 C 0 1 N N N 2.222  4.553  2.655  7.809  -0.779 -0.960 C39 0NR 39 
0NR C40 C40 C 0 1 N N N 2.169  5.026  4.152  7.705  -0.586 0.554  C40 0NR 40 
0NR C41 C41 C 0 1 N N N 0.825  3.943  2.255  7.073  0.358  -1.671 C41 0NR 41 
0NR N42 N42 N 0 1 N N N 2.513  5.652  1.804  9.223  -0.771 -1.359 N42 0NR 42 
0NR H1  H1  H 0 1 N N N 2.046  -4.792 11.582 -4.420 3.993  -1.905 H1  0NR 43 
0NR H2  H2  H 0 1 N N N 3.691  -4.907 13.493 -5.828 3.236  -3.806 H2  0NR 44 
0NR H3  H3  H 0 1 N N N 3.396  -3.354 15.386 -6.418 0.858  -4.005 H3  0NR 45 
0NR H4  H4  H 0 1 N N N -3.281 -1.991 10.537 -2.449 2.621  2.544  H4  0NR 46 
0NR H5  H5  H 0 1 N N N -2.148 -3.051 9.631  -2.334 0.885  2.920  H5  0NR 47 
0NR H6  H6  H 0 1 N N N 1.216  0.766  14.211 -6.346 -1.458 0.690  H6  0NR 48 
0NR H7  H7  H 0 1 N N N 1.056  2.286  16.167 -7.000 -3.809 0.377  H7  0NR 49 
0NR H8  H8  H 0 1 N N N -0.707 1.917  17.892 -5.617 -5.300 -1.010 H8  0NR 50 
0NR H9  H9  H 0 1 N N N -2.313 0.010  17.672 -3.577 -4.444 -2.088 H9  0NR 51 
0NR H10 H10 H 0 1 N N N -2.167 -1.523 15.717 -2.919 -2.092 -1.790 H10 0NR 52 
0NR H11 H11 H 0 1 N N N -2.439 2.968  12.685 -3.727 -2.183 4.658  H11 0NR 53 
0NR H12 H12 H 0 1 N N N -3.622 1.913  11.841 -3.295 -3.160 3.234  H12 0NR 54 
0NR H13 H13 H 0 1 N N N -3.507 1.879  13.634 -2.099 -2.053 3.950  H13 0NR 55 
0NR H14 H14 H 0 1 N N N -0.024 -1.830 8.581  -0.725 3.730  1.251  H14 0NR 56 
0NR H15 H15 H 0 1 N N N 0.637  0.078  7.138  1.641  3.753  0.583  H15 0NR 57 
0NR H16 H16 H 0 1 N N N -2.985 2.187  8.276  1.919  -0.429 1.490  H16 0NR 58 
0NR H17 H17 H 0 1 N N N -3.644 0.259  9.733  -0.448 -0.430 2.159  H17 0NR 59 
0NR H18 H18 H 0 1 N N N 0.254  1.226  5.417  3.674  -0.286 0.965  H18 0NR 60 
0NR H19 H19 H 0 1 N N N -0.305 4.050  4.724  5.946  1.497  0.535  H19 0NR 61 
0NR H20 H20 H 0 1 N N N -0.490 2.298  2.895  5.076  1.161  -1.763 H20 0NR 62 
0NR H21 H21 H 0 1 N N N 1.378  0.762  3.643  3.919  -0.993 -1.349 H21 0NR 63 
0NR H22 H22 H 0 1 N N N 1.649  1.313  1.954  5.042  -1.125 -2.724 H22 0NR 64 
0NR H23 H23 H 0 1 N N N 3.784  1.459  3.321  5.254  -3.078 -1.211 H23 0NR 65 
0NR H24 H24 H 0 1 N N N 2.683  1.852  5.560  4.551  -1.938 0.876  H24 0NR 66 
0NR H25 H25 H 0 1 N N N 3.905  3.121  5.211  6.124  -2.742 1.087  H25 0NR 67 
0NR H26 H26 H 0 1 N N N 1.804  4.149  6.135  6.158  -0.457 2.047  H26 0NR 68 
0NR H27 H27 H 0 1 N N N 3.386  3.124  1.458  7.701  -2.927 -0.842 H27 0NR 69 
0NR H28 H28 H 0 1 N N N 4.309  3.879  2.802  7.251  -2.254 -2.428 H28 0NR 70 
0NR H29 H29 H 0 1 N N N 3.146  5.445  4.436  8.155  0.367  0.831  H29 0NR 71 
0NR H30 H30 H 0 1 N N N 1.393  5.798  4.263  8.229  -1.396 1.060  H30 0NR 72 
0NR H31 H31 H 0 1 N N N 0.047  4.712  2.366  7.147  0.221  -2.750 H31 0NR 73 
0NR H32 H32 H 0 1 N N N 0.861  3.607  1.208  7.523  1.312  -1.395 H32 0NR 74 
0NR H33 H33 H 0 1 N N N 3.399  6.042  2.054  9.318  -0.897 -2.355 H33 0NR 75 
0NR H34 H34 H 0 1 N N N 2.543  5.339  0.855  9.679  0.076  -1.056 H34 0NR 76 
# 
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 
0NR N42 C39 SING N N 1  
0NR C41 C39 SING N N 2  
0NR C41 C33 SING N N 3  
0NR C38 C39 SING N N 4  
0NR C38 C35 SING N N 5  
0NR C39 C40 SING N N 6  
0NR C34 C33 SING N N 7  
0NR C34 C35 SING N N 8  
0NR C33 C32 SING N N 9  
0NR C35 C36 SING N N 10 
0NR C40 C37 SING N N 11 
0NR C32 C37 SING N N 12 
0NR C32 N31 SING N N 13 
0NR C36 C37 SING N N 14 
0NR N31 C29 SING N N 15 
0NR C29 O30 DOUB N N 16 
0NR C29 C26 SING N N 17 
0NR C26 C25 DOUB Y N 18 
0NR C26 C27 SING Y N 19 
0NR C25 C24 SING Y N 20 
0NR C27 C28 DOUB Y N 21 
0NR C24 C12 DOUB Y N 22 
0NR C28 C12 SING Y N 23 
0NR C12 C11 SING N N 24 
0NR C11 C10 SING N N 25 
0NR O14 C13 DOUB N N 26 
0NR C13 C10 SING N N 27 
0NR C13 C1  SING N N 28 
0NR C10 C9  DOUB N N 29 
0NR C2  C1  DOUB Y N 30 
0NR C2  C3  SING Y N 31 
0NR C1  C6  SING Y N 32 
0NR C9  C20 SING N N 33 
0NR C9  N7  SING N N 34 
0NR O22 C20 SING N N 35 
0NR O22 C23 SING N N 36 
0NR C20 O21 DOUB N N 37 
0NR C3  C4  DOUB Y N 38 
0NR C6  N7  SING N N 39 
0NR C6  N5  DOUB Y N 40 
0NR N7  C8  SING N N 41 
0NR C4  N5  SING Y N 42 
0NR C8  C15 DOUB Y N 43 
0NR C8  C19 SING Y N 44 
0NR C15 C16 SING Y N 45 
0NR C19 C18 DOUB Y N 46 
0NR C16 C17 DOUB Y N 47 
0NR C18 C17 SING Y N 48 
0NR C2  H1  SING N N 49 
0NR C3  H2  SING N N 50 
0NR C4  H3  SING N N 51 
0NR C11 H4  SING N N 52 
0NR C11 H5  SING N N 53 
0NR C15 H6  SING N N 54 
0NR C16 H7  SING N N 55 
0NR C17 H8  SING N N 56 
0NR C18 H9  SING N N 57 
0NR C19 H10 SING N N 58 
0NR C23 H11 SING N N 59 
0NR C23 H12 SING N N 60 
0NR C23 H13 SING N N 61 
0NR C24 H14 SING N N 62 
0NR C25 H15 SING N N 63 
0NR C27 H16 SING N N 64 
0NR C28 H17 SING N N 65 
0NR N31 H18 SING N N 66 
0NR C32 H19 SING N N 67 
0NR C33 H20 SING N N 68 
0NR C34 H21 SING N N 69 
0NR C34 H22 SING N N 70 
0NR C35 H23 SING N N 71 
0NR C36 H24 SING N N 72 
0NR C36 H25 SING N N 73 
0NR C37 H26 SING N N 74 
0NR C38 H27 SING N N 75 
0NR C38 H28 SING N N 76 
0NR C40 H29 SING N N 77 
0NR C40 H30 SING N N 78 
0NR C41 H31 SING N N 79 
0NR C41 H32 SING N N 80 
0NR N42 H33 SING N N 81 
0NR N42 H34 SING N N 82 
# 
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 
0NR SMILES           ACDLabs              12.01 "O=C(NC3C2CC1CC3CC(N)(C1)C2)c4ccc(cc4)CC=6C(=O)c5c(nccc5)N(C=6C(=O)OC)c7ccccc7" 
0NR InChI            InChI                1.03  
"InChI=1S/C34H34N4O4/c1-42-33(41)29-27(30(39)26-8-5-13-36-31(26)38(29)25-6-3-2-4-7-25)16-20-9-11-22(12-10-20)32(40)37-28-23-14-21-15-24(28)19-34(35,17-21)18-23/h2-13,21,23-24,28H,14-19,35H2,1H3,(H,37,40)/t21-,23-,24+,28-,34-" 
0NR InChIKey         InChI                1.03  OVPCOPWFTZDTCI-CJYKQNLHSA-N 
0NR SMILES_CANONICAL CACTVS               3.370 "COC(=O)C1=C(Cc2ccc(cc2)C(=O)NC3[C@@H]4CC5C[C@H]3CC(N)(C5)C4)C(=O)c6cccnc6N1c7ccccc7" 
0NR SMILES           CACTVS               3.370 "COC(=O)C1=C(Cc2ccc(cc2)C(=O)NC3[CH]4CC5C[CH]3CC(N)(C5)C4)C(=O)c6cccnc6N1c7ccccc7" 
0NR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COC(=O)C1=C(C(=O)c2cccnc2N1c3ccccc3)Cc4ccc(cc4)C(=O)NC5[C@@H]6CC7C[C@H]5CC(C6)(C7)N" 
0NR SMILES           "OpenEye OEToolkits" 1.7.6 "COC(=O)C1=C(C(=O)c2cccnc2N1c3ccccc3)Cc4ccc(cc4)C(=O)NC5C6CC7CC5CC(C7)(C6)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 
0NR "SYSTEMATIC NAME" ACDLabs              12.01 "methyl 3-(4-{[(1R,2S,3S,5S,7s)-5-aminotricyclo[3.3.1.1~3,7~]dec-2-yl]carbamoyl}benzyl)-4-oxo-1-phenyl-1,4-dihydro-1,8-naphthyridine-2-carboxylate" 
0NR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl 3-[[4-[[(1S,3R)-5-azanyl-2-adamantyl]carbamoyl]phenyl]methyl]-4-oxidanylidene-1-phenyl-1,8-naphthyridine-2-carboxylate"                     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0NR "Create component" 2012-03-23 RCSB 
0NR "Initial release"  2013-05-29 RCSB 
# 
