data_292
# 
_chem_comp.id                                    292 
_chem_comp.name                                  N-(3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-(2-NAPHTHYL)ACETAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "PNU-292137 INHIBITOR" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-05-07 
_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                        291.347 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     292 
_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        1VYW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
292 C1   C1   C 0 1 N N N -14.288 203.630 112.078 -2.286 0.475  -6.068 C1   292 1  
292 C2   C2   C 0 1 N N N -15.116 204.888 111.832 -1.994 -1.026 -6.090 C2   292 2  
292 C3   C3   C 0 1 N N N -14.137 204.399 110.765 -1.893 -0.246 -4.778 C3   292 3  
292 C4   C4   C 0 1 Y N N -12.862 205.249 110.546 -0.514 0.013  -4.227 C4   292 4  
292 C5   C5   C 0 1 Y N N -11.904 205.635 111.473 -0.151 -0.028 -2.878 C5   292 5  
292 C6   C6   C 0 1 Y N N -10.966 206.388 110.768 1.174  0.267  -2.795 C6   292 6  
292 N7   N7   N 0 1 Y N N -11.345 206.453 109.449 1.626  0.477  -4.053 N7   292 7  
292 N8   N8   N 0 1 Y N N -12.487 205.765 109.327 0.547  0.312  -4.931 N8   292 8  
292 N9   N9   N 0 1 N N N -9.777  207.022 111.332 1.932  0.334  -1.626 N9   292 9  
292 C10  C10  C 0 1 N N N -9.281  207.070 112.582 1.351  0.100  -0.432 C10  292 10 
292 C11  C11  C 0 1 N N N -7.973  207.868 112.769 2.171  0.167  0.830  C11  292 11 
292 C12  C12  C 0 1 Y N N -6.806  206.937 113.081 1.292  -0.138 2.015  C12  292 12 
292 C13  C13  C 0 1 Y N N -5.976  206.461 112.028 0.648  0.877  2.652  C13  292 13 
292 C14  C14  C 0 1 Y N N -4.902  205.587 112.316 -0.175 0.594  3.755  C14  292 14 
292 C15  C15  C 0 1 Y N N -4.648  205.182 113.733 -0.314 -0.746 4.194  C15  292 15 
292 C16  C16  C 0 1 Y N N -5.494  205.673 114.754 0.371  -1.767 3.514  C16  292 16 
292 C17  C17  C 0 1 Y N N -6.560  206.542 114.432 1.156  -1.457 2.447  C17  292 17 
292 C18  C18  C 0 1 Y N N -3.567  204.302 114.023 -1.133 -1.027 5.300  C18  292 18 
292 C19  C19  C 0 1 Y N N -4.055  205.093 111.291 -0.860 1.616  4.435  C19  292 19 
292 C20  C20  C 0 1 Y N N -2.983  204.216 111.619 -1.645 1.305  5.503  C20  292 20 
292 C21  C21  C 0 1 Y N N -2.742  203.828 112.967 -1.781 -0.012 5.934  C21  292 21 
292 O22  O22  O 0 1 N N N -9.808  206.527 113.557 0.170  -0.169 -0.375 O22  292 22 
292 H1C1 1H1C H 0 0 N N N -14.521 202.574 112.351 -3.325 0.787  -6.174 H1C1 292 23 
292 H1C2 2H1C H 0 0 N N N -13.589 203.290 112.877 -1.548 1.138  -6.519 H1C2 292 24 
292 H2C1 1H2C H 0 0 N N N -15.272 205.848 112.378 -1.063 -1.351 -6.555 H2C1 292 25 
292 H2C2 2H2C H 0 0 N N N -16.204 205.131 111.851 -2.840 -1.702 -6.210 H2C2 292 26 
292 H3   H3   H 0 1 N N N -14.583 203.928 109.858 -2.673 -0.409 -4.034 H3   292 27 
292 H5   H5   H 0 1 N N N -11.888 205.395 112.549 -0.807 -0.248 -2.049 H5   292 28 
292 H7   H7   H 0 1 N N N -10.848 206.936 108.701 2.536  0.702  -4.302 H7   292 29 
292 H9   H9   H 0 1 N N N -9.214  207.525 110.646 2.876  0.550  -1.671 H9   292 30 
292 H111 1H11 H 0 0 N N N -8.083  208.663 113.543 2.978  -0.562 0.778  H111 292 31 
292 H112 2H11 H 0 0 N N N -7.758  208.517 111.888 2.591  1.167  0.937  H112 292 32 
292 H13  H13  H 0 1 N N N -6.170  206.773 110.988 0.767  1.894  2.310  H13  292 33 
292 H16  H16  H 0 1 N N N -5.321  205.377 115.802 0.274  -2.793 3.837  H16  292 34 
292 H17  H17  H 0 1 N N N -7.213  206.922 115.236 1.681  -2.244 1.926  H17  292 35 
292 H18  H18  H 0 1 N N N -3.371  203.990 115.062 -1.248 -2.044 5.645  H18  292 36 
292 H19  H19  H 0 1 N N N -4.227  205.388 110.242 -0.764 2.642  4.111  H19  292 37 
292 H20  H20  H 0 1 N N N -2.330  203.832 110.817 -2.171 2.092  6.023  H20  292 38 
292 H21  H21  H 0 1 N N N -1.903  203.150 113.196 -2.411 -0.231 6.784  H21  292 39 
# 
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 
292 C1  C2   SING N N 1  
292 C1  C3   SING N N 2  
292 C1  H1C1 SING N N 3  
292 C1  H1C2 SING N N 4  
292 C2  C3   SING N N 5  
292 C2  H2C1 SING N N 6  
292 C2  H2C2 SING N N 7  
292 C3  C4   SING N N 8  
292 C3  H3   SING N N 9  
292 C4  C5   SING Y N 10 
292 C4  N8   DOUB Y N 11 
292 C5  C6   DOUB Y N 12 
292 C5  H5   SING N N 13 
292 C6  N7   SING Y N 14 
292 C6  N9   SING N N 15 
292 N7  N8   SING Y N 16 
292 N7  H7   SING N N 17 
292 N9  C10  SING N N 18 
292 N9  H9   SING N N 19 
292 C10 C11  SING N N 20 
292 C10 O22  DOUB N N 21 
292 C11 C12  SING N N 22 
292 C11 H111 SING N N 23 
292 C11 H112 SING N N 24 
292 C12 C13  DOUB Y N 25 
292 C12 C17  SING Y N 26 
292 C13 C14  SING Y N 27 
292 C13 H13  SING N N 28 
292 C14 C15  DOUB Y N 29 
292 C14 C19  SING Y N 30 
292 C15 C16  SING Y N 31 
292 C15 C18  SING Y N 32 
292 C16 C17  DOUB Y N 33 
292 C16 H16  SING N N 34 
292 C17 H17  SING N N 35 
292 C18 C21  DOUB Y N 36 
292 C18 H18  SING N N 37 
292 C19 C20  DOUB Y N 38 
292 C19 H19  SING N N 39 
292 C20 C21  SING Y N 40 
292 C20 H20  SING N N 41 
292 C21 H21  SING N N 42 
# 
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 
292 SMILES           ACDLabs              10.04 O=C(Nc1cc(nn1)C2CC2)Cc4cc3ccccc3cc4                                                                                                       
292 InChI            InChI                1.02b InChI=1/C18H17N3O/c22-18(19-17-11-16(20-21-17)14-7-8-14)10-12-5-6-13-3-1-2-4-15(13)9-12/h1-6,9,11,14H,7-8,10H2,(H2,19,20,21,22)/f/h19,21H 
292 InChIKey         InChI                1.02b RIGZCVNCFXYBEG-PXPUHDKACL                                                                                                                 
292 SMILES_CANONICAL CACTVS               3.341 O=C(Cc1ccc2ccccc2c1)Nc3[nH]nc(c3)C4CC4                                                                                                    
292 SMILES           CACTVS               3.341 O=C(Cc1ccc2ccccc2c1)Nc3[nH]nc(c3)C4CC4                                                                                                    
292 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2cc(ccc2c1)CC(=O)Nc3cc(n[nH]3)C4CC4                                                                                                  
292 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2cc(ccc2c1)CC(=O)Nc3cc(n[nH]3)C4CC4                                                                                                  
# 
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 
292 "SYSTEMATIC NAME" ACDLabs              10.04 N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-naphthalen-2-ylacetamide   
292 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(5-cyclopropyl-2H-pyrazol-3-yl)-2-naphthalen-2-yl-ethanamide 
# 
