data_NVP
# 
_chem_comp.id                                    NVP 
_chem_comp.name                                  "11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE" 
_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                         "NON-NUCLEOSIDE RT INHIBITOR NEVIRAPINE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-08-15 
_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                         NEV 
_chem_comp.formula_weight                        266.298 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NVP 
_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        1JLF 
_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 
NVP N1   N1   N 0 1 N N N -0.944 -35.394 24.474 -0.976 -0.279 -0.372 N1   NVP 1  
NVP CA   CA   C 0 1 N N N -0.295 -36.673 24.022 -2.014 -1.212 -0.818 CA   NVP 2  
NVP CB   CB   C 0 1 N N N -0.442 -37.853 24.909 -3.026 -0.703 -1.847 CB   NVP 3  
NVP CC   CC   C 0 1 N N N -1.180 -37.802 23.620 -1.947 -1.704 -2.265 CC   NVP 4  
NVP N3   N3   N 0 1 Y N N 1.277  -34.567 25.032 -1.878 0.712  1.548  N3   NVP 5  
NVP C4   C4   C 0 1 Y N N 2.089  -33.785 25.805 -1.821 1.120  2.801  C4   NVP 6  
NVP C5   C5   C 0 1 Y N N 1.579  -32.907 26.806 -0.697 0.896  3.569  C5   NVP 7  
NVP C6   C6   C 0 1 Y N N 0.192  -32.844 26.994 0.376  0.213  3.016  C6   NVP 8  
NVP CD   CD   C 0 1 N N N -0.383 -31.947 28.063 1.620  -0.049 3.825  CD   NVP 9  
NVP C2   C2   C 0 1 Y N N -0.070 -34.507 25.223 -0.872 0.066  0.974  C2   NVP 10 
NVP C7   C7   C 0 1 Y N N -0.657 -33.641 26.181 0.282  -0.218 1.697  C7   NVP 11 
NVP N8   N8   N 0 1 N N N -2.091 -33.531 26.297 1.331  -0.950 1.144  N8   NVP 12 
NVP C9   C9   C 0 1 N N N -3.105 -33.596 25.417 1.806  -0.842 -0.088 C9   NVP 13 
NVP OE   OE   O 0 1 N N N -4.274 -33.433 25.792 2.752  -1.547 -0.381 OE   NVP 14 
NVP C10  C10  C 0 1 Y N N -2.839 -33.864 23.921 1.290  0.051  -1.128 C10  NVP 15 
NVP C15  C15  C 0 1 Y N N -1.793 -34.728 23.475 -0.088 0.266  -1.283 C15  NVP 16 
NVP C11  C11  C 0 1 Y N N -3.673 -33.276 22.957 2.174  0.678  -2.015 C11  NVP 17 
NVP C12  C12  C 0 1 Y N N -3.462 -33.554 21.588 1.645  1.450  -3.035 C12  NVP 18 
NVP C13  C13  C 0 1 Y N N -2.405 -34.414 21.227 0.273  1.578  -3.150 C13  NVP 19 
NVP N14  N14  N 0 1 Y N N -1.588 -34.989 22.152 -0.541 0.997  -2.290 N14  NVP 20 
NVP HCA  HCA  H 0 1 N N N 0.559  -36.139 23.544 -2.372 -1.913 -0.064 HCA  NVP 21 
NVP HCB1 1HCB H 0 0 N N N 0.264  -38.573 25.383 -4.049 -1.069 -1.769 HCB1 NVP 22 
NVP HCB2 2HCB H 0 0 N N N -0.730 -38.004 25.975 -2.919 0.325  -2.191 HCB2 NVP 23 
NVP HCC1 1HCC H 0 0 N N N -2.248 -37.898 23.317 -1.130 -1.334 -2.885 HCC1 NVP 24 
NVP HCC2 2HCC H 0 0 N N N -1.257 -38.465 22.727 -2.261 -2.729 -2.463 HCC2 NVP 25 
NVP HC4  HC4  H 0 1 N N N 3.173  -33.863 25.618 -2.666 1.637  3.232  HC4  NVP 26 
NVP HC5  HC5  H 0 1 N N N 2.247  -32.285 27.425 -0.653 1.248  4.589  HC5  NVP 27 
NVP HCD1 1HCD H 0 0 N N N -1.486 -31.896 28.212 1.521  -1.003 4.344  HCD1 NVP 28 
NVP HCD2 2HCD H 0 0 N N N 0.093  -32.207 29.036 2.484  -0.085 3.161  HCD2 NVP 29 
NVP HCD3 3HCD H 0 0 N N N -0.001 -30.912 27.898 1.755  0.749  4.554  HCD3 NVP 30 
NVP HN8  HN8  H 0 1 N N N -2.482 -33.368 27.224 1.761  -1.601 1.719  HN8  NVP 31 
NVP H11  H11  H 0 1 N N N -4.486 -32.601 23.272 3.242  0.562  -1.906 H11  NVP 32 
NVP H12  H12  H 0 1 N N N -4.110 -33.107 20.815 2.299  1.947  -3.736 H12  NVP 33 
NVP H13  H13  H 0 1 N N N -2.207 -34.648 20.167 -0.138 2.165  -3.957 H13  NVP 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 
NVP N1  CA   SING N N 1  
NVP N1  C2   SING N N 2  
NVP N1  C15  SING N N 3  
NVP CA  CB   SING N N 4  
NVP CA  CC   SING N N 5  
NVP CA  HCA  SING N N 6  
NVP CB  CC   SING N N 7  
NVP CB  HCB1 SING N N 8  
NVP CB  HCB2 SING N N 9  
NVP CC  HCC1 SING N N 10 
NVP CC  HCC2 SING N N 11 
NVP N3  C4   DOUB Y N 12 
NVP N3  C2   SING Y N 13 
NVP C4  C5   SING Y N 14 
NVP C4  HC4  SING N N 15 
NVP C5  C6   DOUB Y N 16 
NVP C5  HC5  SING N N 17 
NVP C6  CD   SING N N 18 
NVP C6  C7   SING Y N 19 
NVP CD  HCD1 SING N N 20 
NVP CD  HCD2 SING N N 21 
NVP CD  HCD3 SING N N 22 
NVP C2  C7   DOUB Y N 23 
NVP C7  N8   SING N N 24 
NVP N8  C9   SING N N 25 
NVP N8  HN8  SING N N 26 
NVP C9  OE   DOUB N N 27 
NVP C9  C10  SING N N 28 
NVP C10 C15  DOUB Y N 29 
NVP C10 C11  SING Y N 30 
NVP C15 N14  SING Y N 31 
NVP C11 C12  DOUB Y N 32 
NVP C11 H11  SING N N 33 
NVP C12 C13  SING Y N 34 
NVP C12 H12  SING N N 35 
NVP C13 N14  DOUB Y N 36 
NVP C13 H13  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 
NVP SMILES           ACDLabs              10.04 O=C2Nc1c(ccnc1N(c3ncccc23)C4CC4)C                                                                                        
NVP 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 
NVP InChIKey         InChI                1.02b NQDJXKOVJZTUJA-GPQMBLKYCB                                                                                                
NVP SMILES_CANONICAL CACTVS               3.341 Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12                                                                                        
NVP SMILES           CACTVS               3.341 Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12                                                                                        
NVP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4                                                                                          
NVP SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           NVP 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "11-cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one" 
# 
