data_NIV
# 
_chem_comp.id                                    NIV 
_chem_comp.name                                  NEVIRAPINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      NVP 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        266.298 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NIV 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1RVO 
_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 
NIV C1   C1   C 0 1 Y N N 138.527 -15.009 61.673 -1.821 1.120  2.801  C1   NIV 1  
NIV C2   C2   C 0 1 Y N N 138.587 -14.058 60.650 -0.697 0.896  3.569  C2   NIV 2  
NIV C3   C3   C 0 1 Y N N 137.479 -13.186 60.476 0.376  0.213  3.016  C3   NIV 3  
NIV C4   C4   C 0 1 Y N N 136.241 -13.352 61.327 0.282  -0.218 1.697  C4   NIV 4  
NIV N2   N2   N 0 1 N N N 135.167 -12.449 61.122 1.331  -0.950 1.144  N2   NIV 5  
NIV C5   C5   C 0 1 N N N 133.794 -12.656 61.297 1.806  -0.842 -0.088 C5   NIV 6  
NIV O1   O1   O 0 1 N N N 132.994 -11.762 61.073 2.752  -1.547 -0.381 O1   NIV 7  
NIV C6   C6   C 0 1 Y N N 133.295 -14.023 61.705 1.290  0.051  -1.128 C6   NIV 8  
NIV C7   C7   C 0 1 Y N N 131.975 -14.472 61.131 2.174  0.678  -2.015 C7   NIV 9  
NIV C8   C8   C 0 1 Y N N 131.374 -15.708 61.521 1.645  1.450  -3.035 C8   NIV 10 
NIV C9   C9   C 0 1 Y N N 132.047 -16.471 62.492 0.273  1.578  -3.150 C9   NIV 11 
NIV N3   N3   N 0 1 Y N N 133.227 -16.049 63.005 -0.541 0.997  -2.290 N3   NIV 12 
NIV C10  C10  C 0 1 Y N N 133.886 -14.853 62.605 -0.088 0.266  -1.283 C10  NIV 13 
NIV N4   N4   N 0 1 N N N 135.162 -14.578 63.164 -0.976 -0.279 -0.372 N4   NIV 14 
NIV C11  C11  C 0 1 Y N N 136.262 -14.306 62.300 -0.872 0.066  0.974  C11  NIV 15 
NIV N1   N1   N 0 1 Y N N 137.437 -15.088 62.475 -1.878 0.712  1.548  N1   NIV 16 
NIV C12  C12  C 0 1 N N N 137.500 -12.185 59.350 1.620  -0.049 3.825  C12  NIV 17 
NIV C13  C13  C 0 1 N N N 135.508 -15.304 64.414 -2.014 -1.212 -0.818 C13  NIV 18 
NIV C14  C14  C 0 1 N N N 134.631 -15.152 65.647 -3.026 -0.703 -1.847 C14  NIV 19 
NIV C15  C15  C 0 1 N N N 135.954 -14.445 65.585 -1.947 -1.704 -2.265 C15  NIV 20 
NIV H1   H1   H 0 1 N N N 139.326 -15.716 61.852 -2.666 1.637  3.232  H1   NIV 21 
NIV H2   H2   H 0 1 N N N 139.462 -14.005 60.008 -0.653 1.248  4.589  H2   NIV 22 
NIV HN2  HN2  H 0 1 N N N 135.391 -11.590 60.662 1.761  -1.601 1.719  HN2  NIV 23 
NIV H7   H7   H 0 1 N N N 131.428 -13.881 60.398 3.242  0.562  -1.906 H7   NIV 24 
NIV H8   H8   H 0 1 N N N 130.444 -16.069 61.093 2.299  1.947  -3.736 H8   NIV 25 
NIV H9   H9   H 0 1 N N N 131.662 -17.413 62.849 -0.138 2.165  -3.957 H9   NIV 26 
NIV H121 1H12 H 0 0 N N N 136.883 -11.287 59.491 1.521  -1.003 4.344  H121 NIV 27 
NIV H122 2H12 H 0 0 N N N 138.533 -11.843 59.193 2.484  -0.085 3.161  H122 NIV 28 
NIV H123 3H12 H 0 0 N N N 137.150 -12.670 58.427 1.755  0.749  4.554  H123 NIV 29 
NIV H13  H13  H 0 1 N N N 136.002 -16.269 64.263 -2.372 -1.913 -0.064 H13  NIV 30 
NIV H141 1H14 H 0 0 N N N 133.722 -14.553 65.551 -4.049 -1.069 -1.769 H141 NIV 31 
NIV H142 2H14 H 0 0 N N N 134.524 -15.995 66.331 -2.919 0.325  -2.191 H142 NIV 32 
NIV H151 1H15 H 0 0 N N N 135.931 -13.362 65.436 -1.130 -1.334 -2.885 H151 NIV 33 
NIV H152 2H15 H 0 0 N N N 136.771 -14.777 66.228 -2.261 -2.729 -2.463 H152 NIV 34 
# 
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 
NIV C1  C2   SING Y N 1  
NIV C1  N1   DOUB Y N 2  
NIV C1  H1   SING N N 3  
NIV C2  C3   DOUB Y N 4  
NIV C2  H2   SING N N 5  
NIV C3  C4   SING Y N 6  
NIV C3  C12  SING N N 7  
NIV C4  N2   SING N N 8  
NIV C4  C11  DOUB Y N 9  
NIV N2  C5   SING N N 10 
NIV N2  HN2  SING N N 11 
NIV C5  O1   DOUB N N 12 
NIV C5  C6   SING N N 13 
NIV C6  C7   DOUB Y N 14 
NIV C6  C10  SING Y N 15 
NIV C7  C8   SING Y N 16 
NIV C7  H7   SING N N 17 
NIV C8  C9   DOUB Y N 18 
NIV C8  H8   SING N N 19 
NIV C9  N3   SING Y N 20 
NIV C9  H9   SING N N 21 
NIV N3  C10  DOUB Y N 22 
NIV C10 N4   SING N N 23 
NIV N4  C11  SING N N 24 
NIV N4  C13  SING N N 25 
NIV C11 N1   SING Y N 26 
NIV C12 H121 SING N N 27 
NIV C12 H122 SING N N 28 
NIV C12 H123 SING N N 29 
NIV C13 C14  SING N N 30 
NIV C13 C15  SING N N 31 
NIV C13 H13  SING N N 32 
NIV C14 C15  SING N N 33 
NIV C14 H141 SING N N 34 
NIV C14 H142 SING N N 35 
NIV C15 H151 SING N N 36 
NIV C15 H152 SING N N 37 
# 
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 
NIV SMILES           ACDLabs              10.04 "O=C2Nc1c(ccnc1N(c3ncccc23)C4CC4)C"                                                                                        
NIV InChI            InChI                1.02b "InChI=1/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)/f/h18H" 
NIV InChIKey         InChI                1.02b NQDJXKOVJZTUJA-GPQMBLKYCB                                                                                                  
NIV SMILES_CANONICAL CACTVS               3.341 "Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12"                                                                                        
NIV SMILES           CACTVS               3.341 "Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12"                                                                                        
NIV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4"                                                                                          
NIV SMILES           "OpenEye OEToolkits" 1.5.0 "Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4"                                                                                          
# 
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 
NIV "SYSTEMATIC NAME" ACDLabs 10.04 "11-cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NIV "Create component" 1999-07-08 RCSB 
# 
