data_2NI
# 
_chem_comp.id                                    2NI 
_chem_comp.name                                  "N-{2-[(4'-CYANO-1,1'-BIPHENYL-4-YL)OXY]ETHYL}-N'-HYDROXY-N-METHYLUREA" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-05-18 
_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                        311.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2NI 
_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        1ZP5 
_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 
2NI C1   C1   C 0 1 Y N N -2.974 22.854 8.295  -1.131 -1.205 -0.216 C1   2NI 1  
2NI C2   C2   C 0 1 Y N N -3.391 23.299 9.587  0.241  -1.229 -0.352 C2   2NI 2  
2NI C3   C3   C 0 1 Y N N -2.653 22.926 10.768 0.950  -0.040 -0.462 C3   2NI 3  
2NI C4   C4   C 0 1 Y N N -1.487 22.097 10.606 0.280  1.176  -0.445 C4   2NI 4  
2NI C5   C5   C 0 1 Y N N -1.071 21.649 9.309  -1.092 1.207  -0.314 C5   2NI 5  
2NI C6   C6   C 0 1 Y N N -1.814 22.022 8.129  -1.807 0.015  -0.199 C6   2NI 6  
2NI C7   C7   C 0 1 Y N N -1.391 21.541 6.754  -3.282 0.045  -0.057 C7   2NI 7  
2NI C8   C8   C 0 1 Y N N -0.369 20.528 6.606  -4.065 -0.900 -0.721 C8   2NI 8  
2NI C9   C9   C 0 1 Y N N 0.018  20.060 5.309  -5.435 -0.873 -0.591 C9   2NI 9  
2NI C10  C10  C 0 1 Y N N -0.610 20.598 4.137  -6.042 0.101  0.207  C10  2NI 10 
2NI C11  C11  C 0 1 Y N N -1.618 21.604 4.260  -5.256 1.046  0.873  C11  2NI 11 
2NI C12  C12  C 0 1 Y N N -2.007 22.072 5.552  -3.886 1.014  0.745  C12  2NI 12 
2NI C13  C13  C 0 1 N N N -0.216 20.106 2.814  -7.467 0.130  0.343  C13  2NI 13 
2NI N1   N1   N 0 1 N N N 0.074  19.696 1.779  -8.598 0.153  0.451  N1   2NI 14 
2NI O1   O1   O 0 1 N N N -3.086 23.368 12.086 2.302  -0.068 -0.591 O1   2NI 15 
2NI C14  C14  C 0 1 N N N -3.756 24.657 12.115 2.691  -1.442 -0.574 C14  2NI 16 
2NI C15  C15  C 0 1 N N N -2.875 25.814 12.592 4.211  -1.544 -0.717 C15  2NI 17 
2NI N2   N2   N 0 1 N N N -3.462 27.178 12.143 4.853  -0.946 0.456  N2   2NI 18 
2NI C16  C16  C 0 1 N N N -3.989 27.821 13.390 5.153  -1.772 1.628  C16  2NI 19 
2NI C17  C17  C 0 1 N N N -2.334 27.909 11.526 5.167  0.365  0.457  C17  2NI 20 
2NI O2   O2   O 0 1 N N N -2.471 29.140 11.399 5.608  0.884  1.464  O2   2NI 21 
2NI N3   N3   N 0 1 N N N -1.137 27.253 11.078 4.992  1.101  -0.659 N3   2NI 22 
2NI O3   O3   O 0 1 N N N -1.147 26.193 10.058 5.406  2.455  -0.686 O3   2NI 23 
2NI H1   H1   H 0 1 N N N -3.558 23.158 7.410  -1.682 -2.129 -0.126 H1   2NI 24 
2NI H2   H2   H 0 1 N N N -4.288 23.935 9.673  0.765  -2.173 -0.366 H2   2NI 25 
2NI H4   H4   H 0 1 N N N -0.901 21.800 11.492 0.835  2.098  -0.535 H4   2NI 26 
2NI H5   H5   H 0 1 N N N -0.174 21.014 9.218  -1.612 2.153  -0.301 H5   2NI 27 
2NI H8   H8   H 0 1 N N N 0.124  20.105 7.498  -3.596 -1.652 -1.338 H8   2NI 28 
2NI H9   H9   H 0 1 N N N 0.798  19.287 5.213  -6.041 -1.604 -1.106 H9   2NI 29 
2NI H11  H11  H 0 1 N N N -2.096 22.020 3.357  -5.723 1.799  1.490  H11  2NI 30 
2NI H12  H12  H 0 1 N N N -2.788 22.848 5.622  -3.279 1.745  1.259  H12  2NI 31 
2NI H141 1H14 H 0 0 N N N -4.687 24.599 12.726 2.213  -1.966 -1.402 H141 2NI 32 
2NI H142 2H14 H 0 0 N N N -4.197 24.889 11.118 2.384  -1.896 0.368  H142 2NI 33 
2NI H151 1H15 H 0 0 N N N -1.818 25.691 12.260 4.528  -1.014 -1.615 H151 2NI 34 
2NI H152 2H15 H 0 0 N N N -2.710 25.779 13.694 4.500  -2.593 -0.793 H152 2NI 35 
2NI H161 1H16 H 0 0 N N N -3.232 27.906 14.204 5.671  -1.169 2.375  H161 2NI 36 
2NI H162 2H16 H 0 0 N N N -4.411 28.801 13.067 4.224  -2.154 2.051  H162 2NI 37 
2NI H163 3H16 H 0 0 N N N -4.714 27.185 13.950 5.788  -2.606 1.332  H163 2NI 38 
2NI HN3  HN3  H 0 1 N N N -0.255 27.548 11.496 4.582  0.703  -1.443 HN3  2NI 39 
2NI HO3  HO3  H 0 1 N N N -0.355 25.759 9.762  5.192  2.794  -1.566 HO3  2NI 40 
# 
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 
2NI C1  C2   DOUB Y N 1  
2NI C1  C6   SING Y N 2  
2NI C1  H1   SING N N 3  
2NI C2  C3   SING Y N 4  
2NI C2  H2   SING N N 5  
2NI C3  C4   DOUB Y N 6  
2NI C3  O1   SING N N 7  
2NI C4  C5   SING Y N 8  
2NI C4  H4   SING N N 9  
2NI C5  C6   DOUB Y N 10 
2NI C5  H5   SING N N 11 
2NI C6  C7   SING N N 12 
2NI C7  C8   DOUB Y N 13 
2NI C7  C12  SING Y N 14 
2NI C8  C9   SING Y N 15 
2NI C8  H8   SING N N 16 
2NI C9  C10  DOUB Y N 17 
2NI C9  H9   SING N N 18 
2NI C10 C11  SING Y N 19 
2NI C10 C13  SING N N 20 
2NI C11 C12  DOUB Y N 21 
2NI C11 H11  SING N N 22 
2NI C12 H12  SING N N 23 
2NI C13 N1   TRIP N N 24 
2NI O1  C14  SING N N 25 
2NI C14 C15  SING N N 26 
2NI C14 H141 SING N N 27 
2NI C14 H142 SING N N 28 
2NI C15 N2   SING N N 29 
2NI C15 H151 SING N N 30 
2NI C15 H152 SING N N 31 
2NI N2  C16  SING N N 32 
2NI N2  C17  SING N N 33 
2NI C16 H161 SING N N 34 
2NI C16 H162 SING N N 35 
2NI C16 H163 SING N N 36 
2NI C17 O2   DOUB N N 37 
2NI C17 N3   SING N N 38 
2NI N3  O3   SING N N 39 
2NI N3  HN3  SING N N 40 
2NI O3  HO3  SING N N 41 
# 
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 
2NI SMILES           ACDLabs              10.04 N#Cc2ccc(c1ccc(OCCN(C(=O)NO)C)cc1)cc2                                                                                       
2NI InChI            InChI                1.02b InChI=1/C17H17N3O3/c1-20(17(21)19-22)10-11-23-16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,22H,10-11H2,1H3,(H,19,21)/f/h19H 
2NI InChIKey         InChI                1.02b GVMUNGGWXRKCEU-LILDFLRNCQ                                                                                                   
2NI SMILES_CANONICAL CACTVS               3.341 CN(CCOc1ccc(cc1)c2ccc(cc2)C#N)C(=O)NO                                                                                       
2NI SMILES           CACTVS               3.341 CN(CCOc1ccc(cc1)c2ccc(cc2)C#N)C(=O)NO                                                                                       
2NI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(CCOc1ccc(cc1)c2ccc(cc2)C#N)C(=O)NO                                                                                       
2NI SMILES           "OpenEye OEToolkits" 1.5.0 CN(CCOc1ccc(cc1)c2ccc(cc2)C#N)C(=O)NO                                                                                       
# 
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 
2NI "SYSTEMATIC NAME" ACDLabs              10.04 "1-{2-[(4'-cyanobiphenyl-4-yl)oxy]ethyl}-3-hydroxy-1-methylurea" 
2NI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]-3-hydroxy-1-methyl-urea    
# 
