data_NEV
# 
_chem_comp.id                                    NEV 
_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                     NEV 
_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        1VRT 
_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 
NEV N1   N1   N 0 1 Y N N 4.054  -36.931 22.221 -1.878 0.712  1.548  N1   NEV 1  
NEV C2   C2   C 0 1 Y N N 4.966  -36.238 22.939 -1.821 1.120  2.801  C2   NEV 2  
NEV C3   C3   C 0 1 Y N N 4.624  -35.450 24.036 -0.697 0.896  3.569  C3   NEV 3  
NEV C4   C4   C 0 1 Y N N 3.305  -35.369 24.415 0.376  0.213  3.016  C4   NEV 4  
NEV C4A  C4A  C 0 1 Y N N 2.346  -36.077 23.686 0.282  -0.218 1.697  C4A  NEV 5  
NEV N5   N5   N 0 1 N N N 0.989  -36.028 24.103 1.331  -0.950 1.144  N5   NEV 6  
NEV C6   C6   C 0 1 N N N -0.145 -36.018 23.408 1.806  -0.842 -0.088 C6   NEV 7  
NEV C6A  C6A  C 0 1 Y N N -0.119 -36.077 21.886 1.290  0.051  -1.128 C6A  NEV 8  
NEV C7   C7   C 0 1 Y N N -1.123 -35.399 21.189 2.174  0.678  -2.015 C7   NEV 9  
NEV C8   C8   C 0 1 Y N N -1.296 -35.630 19.869 1.645  1.450  -3.035 C8   NEV 10 
NEV C9   C9   C 0 1 Y N N -0.467 -36.545 19.240 0.273  1.578  -3.150 C9   NEV 11 
NEV N10  N10  N 0 1 Y N N 0.522  -37.212 19.874 -0.541 0.997  -2.290 N10  NEV 12 
NEV C10  C10  C 0 1 Y N N 0.704  -36.979 21.180 -0.088 0.266  -1.283 C10  NEV 13 
NEV N11  N11  N 0 1 N N N 1.767  -37.673 21.826 -0.976 -0.279 -0.372 N11  NEV 14 
NEV C11  C11  C 0 1 Y N N 2.754  -36.857 22.584 -0.872 0.066  0.974  C11  NEV 15 
NEV C12  C12  C 0 1 N N N 2.904  -34.509 25.601 1.620  -0.049 3.825  C12  NEV 16 
NEV O13  O13  O 0 1 N N N -1.240 -35.906 23.977 2.752  -1.547 -0.381 O13  NEV 17 
NEV C14  C14  C 0 1 N N N 2.344  -38.757 21.036 -2.014 -1.212 -0.818 C14  NEV 18 
NEV C15  C15  C 0 1 N N N 2.938  -39.890 21.801 -3.026 -0.703 -1.847 C15  NEV 19 
NEV C16  C16  C 0 1 N N N 1.639  -40.061 21.088 -1.947 -1.704 -2.265 C16  NEV 20 
NEV H2   H2   H 0 1 N N N 6.019  -36.317 22.620 -2.666 1.637  3.232  H2   NEV 21 
NEV H3   H3   H 0 1 N N N 5.391  -34.894 24.600 -0.653 1.248  4.589  H3   NEV 22 
NEV HN5  HN5  H 0 1 N N N 0.788  -35.992 25.102 1.761  -1.601 1.719  HN5  NEV 23 
NEV H7   H7   H 0 1 N N N -1.787 -34.672 21.686 3.242  0.562  -1.906 H7   NEV 24 
NEV H8   H8   H 0 1 N N N -2.087 -35.089 19.323 2.299  1.947  -3.736 H8   NEV 25 
NEV H9   H9   H 0 1 N N N -0.603 -36.755 18.165 -0.138 2.165  -3.957 H9   NEV 26 
NEV H121 1H12 H 0 0 N N N 1.834  -34.443 25.908 1.521  -1.003 4.344  H121 NEV 27 
NEV H122 2H12 H 0 0 N N N 3.505  -34.826 26.484 2.484  -0.085 3.161  H122 NEV 28 
NEV H123 3H12 H 0 0 N N N 3.285  -33.475 25.430 1.755  0.749  4.554  H123 NEV 29 
NEV H14  H14  H 0 1 N N N 2.697  -38.084 20.219 -2.372 -1.913 -0.064 H14  NEV 30 
NEV H151 1H15 H 0 0 N N N 3.919  -40.419 21.796 -4.049 -1.069 -1.769 H151 NEV 31 
NEV H152 2H15 H 0 0 N N N 3.291  -40.038 22.848 -2.919 0.325  -2.191 H152 NEV 32 
NEV H161 1H16 H 0 0 N N N 0.616  -40.391 21.383 -1.130 -1.334 -2.885 H161 NEV 33 
NEV H162 2H16 H 0 0 N N N 1.246  -40.774 20.326 -2.261 -2.729 -2.463 H162 NEV 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 
NEV N1  C2   DOUB Y N 1  
NEV N1  C11  SING Y N 2  
NEV C2  C3   SING Y N 3  
NEV C2  H2   SING N N 4  
NEV C3  C4   DOUB Y N 5  
NEV C3  H3   SING N N 6  
NEV C4  C4A  SING Y N 7  
NEV C4  C12  SING N N 8  
NEV C4A N5   SING N N 9  
NEV C4A C11  DOUB Y N 10 
NEV N5  C6   SING N N 11 
NEV N5  HN5  SING N N 12 
NEV C6  C6A  SING N N 13 
NEV C6  O13  DOUB N N 14 
NEV C6A C7   DOUB Y N 15 
NEV C6A C10  SING Y N 16 
NEV C7  C8   SING Y N 17 
NEV C7  H7   SING N N 18 
NEV C8  C9   DOUB Y N 19 
NEV C8  H8   SING N N 20 
NEV C9  N10  SING Y N 21 
NEV C9  H9   SING N N 22 
NEV N10 C10  DOUB Y N 23 
NEV C10 N11  SING N N 24 
NEV N11 C11  SING N N 25 
NEV N11 C14  SING N N 26 
NEV C12 H121 SING N N 27 
NEV C12 H122 SING N N 28 
NEV C12 H123 SING N N 29 
NEV C14 C15  SING N N 30 
NEV C14 C16  SING N N 31 
NEV C14 H14  SING N N 32 
NEV C15 C16  SING N N 33 
NEV C15 H151 SING N N 34 
NEV C15 H152 SING N N 35 
NEV C16 H161 SING N N 36 
NEV C16 H162 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 
NEV SMILES           ACDLabs              10.04 O=C2Nc1c(ccnc1N(c3ncccc23)C4CC4)C                                                                                        
NEV 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 
NEV InChIKey         InChI                1.02b NQDJXKOVJZTUJA-GPQMBLKYCB                                                                                                
NEV SMILES_CANONICAL CACTVS               3.341 Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12                                                                                        
NEV SMILES           CACTVS               3.341 Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12                                                                                        
NEV SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4                                                                                          
NEV SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           NEV 
_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" 
# 
