data_UI2
# 
_chem_comp.id                                    UI2 
_chem_comp.name                                  8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2-CARBOXIMIDAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H13 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-03-26 
_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                        263.297 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UI2 
_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        1SQO 
_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 
UI2 C1   C1   C 0 1 Y N N 22.848 15.604 33.486 -0.555 -3.060 0.251  C1   UI2 1  
UI2 C2   C2   C 0 1 Y N N 21.563 15.615 32.925 0.787  -3.083 0.017  C2   UI2 2  
UI2 C3   C3   C 0 1 Y N N 20.683 16.743 33.131 1.514  -1.882 -0.017 C3   UI2 3  
UI2 C4   C4   C 0 1 Y N N 21.183 17.831 33.920 0.840  -0.653 0.194  C4   UI2 4  
UI2 C5   C5   C 0 1 Y N N 22.484 17.860 34.472 -0.552 -0.660 0.434  C5   UI2 5  
UI2 C6   C6   C 0 1 Y N N 23.314 16.720 34.258 -1.229 -1.861 0.459  C6   UI2 6  
UI2 C10  C10  C 0 1 Y N N 19.395 16.702 32.592 2.901  -1.882 -0.257 C10  UI2 7  
UI2 C11  C11  C 0 1 Y N N 18.519 17.766 32.944 3.585  -0.710 -0.285 C11  UI2 8  
UI2 C12  C12  C 0 1 Y N N 18.939 18.849 33.778 2.926  0.514  -0.077 C12  UI2 9  
UI2 C13  C13  C 0 1 Y N N 20.251 18.926 34.232 1.564  0.546  0.167  C13  UI2 10 
UI2 N17  N17  N 0 1 N N N 23.023 18.979 35.199 -1.235 0.536  0.644  N17  UI2 11 
UI2 C18  C18  C 0 1 Y N N 23.573 18.935 36.477 -2.548 0.668  0.220  C18  UI2 12 
UI2 N19  N19  N 0 1 Y N N 23.542 17.827 37.284 -3.221 1.766  0.531  N19  UI2 13 
UI2 C20  C20  C 0 1 Y N N 24.018 17.762 38.555 -4.475 1.923  0.142  C20  UI2 14 
UI2 C21  C21  C 0 1 Y N N 24.623 18.926 39.179 -5.084 0.922  -0.600 C21  UI2 15 
UI2 C22  C22  C 0 1 Y N N 24.565 20.060 38.270 -4.350 -0.213 -0.908 C22  UI2 16 
UI2 N23  N23  N 0 1 Y N N 24.123 20.087 37.040 -3.098 -0.305 -0.492 N23  UI2 17 
UI2 C28  C28  C 0 1 N N N 18.109 19.891 34.190 3.696  1.777  -0.112 C28  UI2 18 
UI2 N29  N29  N 0 1 N N N 16.803 19.779 34.160 3.090  2.915  0.080  N29  UI2 19 
UI2 N30  N30  N 0 1 N N N 18.543 21.090 34.651 5.053  1.751  -0.349 N30  UI2 20 
UI2 H1   H1   H 0 1 N N N 23.489 14.721 33.320 -1.106 -3.989 0.274  H1   UI2 21 
UI2 H2   H2   H 0 1 N N N 21.247 14.743 32.326 1.291  -4.024 -0.143 H2   UI2 22 
UI2 H6   H6   H 0 1 N N N 24.326 16.701 34.694 -2.293 -1.871 0.643  H6   UI2 23 
UI2 H10  H10  H 0 1 N N N 19.087 15.877 31.927 3.421  -2.815 -0.419 H10  UI2 24 
UI2 H11  H11  H 0 1 N N N 17.485 17.750 32.559 4.649  -0.718 -0.470 H11  UI2 25 
UI2 H13  H13  H 0 1 N N N 20.539 19.817 34.814 1.062  1.488  0.331  H13  UI2 26 
UI2 H17  H17  H 0 1 N N N 22.288 19.686 35.225 -0.792 1.277  1.086  H17  UI2 27 
UI2 H20  H20  H 0 1 N N N 23.916 16.790 39.066 -5.019 2.820  0.399  H20  UI2 28 
UI2 H21  H21  H 0 1 N N N 25.060 18.945 40.191 -6.107 1.024  -0.930 H21  UI2 29 
UI2 H22  H22  H 0 1 N N N 24.913 21.065 38.561 -4.795 -1.012 -1.484 H22  UI2 30 
UI2 H29  H29  H 0 1 N N N 16.219 20.615 34.183 2.134  2.933  0.247  H29  UI2 31 
UI2 H301 1H30 H 0 0 N N N 17.935 21.852 34.952 5.558  2.579  -0.372 H301 UI2 32 
UI2 H302 2H30 H 0 0 N N N 19.164 21.472 33.938 5.505  0.904  -0.488 H302 UI2 33 
# 
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 
UI2 C1  C2   DOUB Y N 1  
UI2 C1  C6   SING Y N 2  
UI2 C1  H1   SING N N 3  
UI2 C2  C3   SING Y N 4  
UI2 C2  H2   SING N N 5  
UI2 C3  C4   DOUB Y N 6  
UI2 C3  C10  SING Y N 7  
UI2 C4  C5   SING Y N 8  
UI2 C4  C13  SING Y N 9  
UI2 C5  C6   DOUB Y N 10 
UI2 C5  N17  SING N N 11 
UI2 C6  H6   SING N N 12 
UI2 C10 C11  DOUB Y N 13 
UI2 C10 H10  SING N N 14 
UI2 C11 C12  SING Y N 15 
UI2 C11 H11  SING N N 16 
UI2 C12 C13  DOUB Y N 17 
UI2 C12 C28  SING N N 18 
UI2 C13 H13  SING N N 19 
UI2 N17 C18  SING N N 20 
UI2 N17 H17  SING N N 21 
UI2 C18 N19  SING Y N 22 
UI2 C18 N23  DOUB Y N 23 
UI2 N19 C20  DOUB Y N 24 
UI2 C20 C21  SING Y N 25 
UI2 C20 H20  SING N N 26 
UI2 C21 C22  DOUB Y N 27 
UI2 C21 H21  SING N N 28 
UI2 C22 N23  SING Y N 29 
UI2 C22 H22  SING N N 30 
UI2 C28 N29  DOUB N N 31 
UI2 C28 N30  SING N N 32 
UI2 N29 H29  SING N N 33 
UI2 N30 H301 SING N N 34 
UI2 N30 H302 SING N N 35 
# 
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 
UI2 SMILES           ACDLabs              10.04 n1cccnc1Nc2cccc3c2cc(C(=[N@H])N)cc3                                                                                               
UI2 InChI            InChI                1.02b InChI=1/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)/f/h16,20H,17H2/b16-14- 
UI2 InChIKey         InChI                1.02b GRQLDCHTDNYVQI-OORHZLKSDE                                                                                                         
UI2 SMILES_CANONICAL CACTVS               3.341 NC(=N)c1ccc2cccc(Nc3ncccn3)c2c1                                                                                                   
UI2 SMILES           CACTVS               3.341 NC(=N)c1ccc2cccc(Nc3ncccn3)c2c1                                                                                                   
UI2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2ccc(cc2c(c1)Nc3ncccn3)C(=N)N                                                                                                 
UI2 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2ccc(cc2c(c1)Nc3ncccn3)C(=N)N                                                                                                 
# 
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 
UI2 "SYSTEMATIC NAME" ACDLabs              10.04 8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide 
UI2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide 
# 
