data_UKC
# 
_chem_comp.id                                    UKC 
_chem_comp.name                                  8-ETHYL-6-METHOXY-3-METHYL-8H-1,3A,7,8,9-PENTAAZA-DIBENZO[E,H]AZULENE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H17 N5 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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        307.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UKC 
_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        1RVR 
_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 
UKC C1   C1   C 0 1 Y N N 138.185 -15.298 61.949 -0.131 0.534  -3.161 C1   UKC 1  
UKC O    O    O 0 1 N N N 138.782 -16.428 62.394 -0.694 0.634  -4.392 O    UKC 2  
UKC C    C    C 0 1 N N N 139.522 -17.167 61.439 -1.980 0.016  -4.310 C    UKC 3  
UKC C2   C2   C 0 1 Y N N 138.508 -14.585 60.820 1.134  1.056  -2.944 C2   UKC 4  
UKC C3   C3   C 0 1 Y N N 137.660 -13.473 60.561 1.704  0.942  -1.685 C3   UKC 5  
UKC C4   C4   C 0 1 Y N N 136.425 -13.108 61.323 0.980  0.306  -0.682 C4   UKC 6  
UKC N1   N1   N 0 1 Y N N 135.511 -12.118 60.847 1.559  0.147  0.587  N1   UKC 7  
UKC C5   C5   C 0 1 Y N N 135.805 -11.073 59.954 2.889  -0.089 0.829  C5   UKC 8  
UKC C6   C6   C 0 1 N N N 137.128 -10.670 59.372 3.977  -0.233 -0.204 C6   UKC 9  
UKC C7   C7   C 0 1 Y N N 134.566 -10.458 59.669 3.038  -0.169 2.166  C7   UKC 10 
UKC N4   N4   N 0 1 Y N N 133.538 -11.053 60.305 1.841  0.009  2.736  N4   UKC 11 
UKC C8   C8   C 0 1 Y N N 134.165 -12.105 61.051 0.935  0.198  1.798  C8   UKC 12 
UKC C9   C9   C 0 1 Y N N 133.396 -13.246 61.673 -0.505 0.421  2.036  C9   UKC 13 
UKC C10  C10  C 0 1 Y N N 132.107 -13.705 61.059 -0.930 1.149  3.147  C10  UKC 14 
UKC C11  C11  C 0 1 Y N N 131.403 -14.904 61.479 -2.293 1.318  3.338  C11  UKC 15 
UKC C12  C12  C 0 1 Y N N 131.954 -15.588 62.539 -3.177 0.765  2.430  C12  UKC 16 
UKC N2   N2   N 0 1 Y N N 133.123 -15.129 63.124 -2.749 0.086  1.383  N2   UKC 17 
UKC C13  C13  C 0 1 Y N N 133.861 -13.994 62.696 -1.462 -0.099 1.148  C13  UKC 18 
UKC N3   N3   N 0 1 N N N 135.113 -13.645 63.331 -1.054 -0.799 0.023  N3   UKC 19 
UKC C14  C14  C 0 1 Y N N 136.222 -13.854 62.428 -0.291 -0.180 -0.964 C14  UKC 20 
UKC N    N    N 0 1 Y N N 137.132 -14.876 62.722 -0.798 -0.057 -2.185 N    UKC 21 
UKC C15  C15  C 0 1 N N N 135.345 -14.398 64.585 -1.434 -2.205 -0.131 C15  UKC 22 
UKC C16  C16  C 0 1 N N N 134.343 -14.224 65.710 -0.359 -3.096 0.495  C16  UKC 23 
UKC H1   1H   H 0 1 N N N 139.360 -18.235 61.616 -2.473 0.072  -5.280 H1   UKC 24 
UKC H2A  2H   H 0 1 N N N 140.589 -16.920 61.493 -1.864 -1.027 -4.021 H2A  UKC 25 
UKC H3A  3H   H 0 1 N N N 139.147 -16.971 60.427 -2.585 0.534  -3.565 H3A  UKC 26 
UKC H2   H2   H 0 1 N N N 139.363 -14.852 60.200 1.670  1.544  -3.744 H2   UKC 27 
UKC H3   H3   H 0 1 N N N 137.999 -12.986 59.645 2.689  1.338  -1.487 H3   UKC 28 
UKC H61  1H6  H 0 1 N N N 137.384 -11.308 58.517 4.412  0.743  -0.412 H61  UKC 29 
UKC H62  2H6  H 0 1 N N N 138.004 -10.662 60.038 4.750  -0.902 0.173  H62  UKC 30 
UKC H63  3H6  H 0 1 N N N 136.977 -9.656  58.997 3.555  -0.645 -1.120 H63  UKC 31 
UKC H7   H7   H 0 1 N N N 134.464 -9.610  58.994 3.966  -0.348 2.689  H7   UKC 32 
UKC H10  H10  H 0 1 N N N 131.602 -13.219 60.219 -0.217 1.569  3.841  H10  UKC 33 
UKC H11  H11  H 0 1 N N N 130.493 -15.297 61.023 -2.661 1.876  4.187  H11  UKC 34 
UKC H12  H12  H 0 1 N N N 131.477 -16.492 62.904 -4.238 0.891  2.582  H12  UKC 35 
UKC H151 1H15 H 0 0 N N N 135.439 -15.478 64.384 -1.529 -2.442 -1.190 H151 UKC 36 
UKC H152 2H15 H 0 0 N N N 136.307 -14.077 65.029 -2.387 -2.381 0.367  H152 UKC 37 
UKC H161 1H16 H 0 0 N N N 133.330 -14.581 65.475 -0.642 -4.142 0.380  H161 UKC 38 
UKC H162 2H16 H 0 0 N N N 134.286 -13.154 65.946 0.594  -2.920 -0.002 H162 UKC 39 
UKC H163 3H16 H 0 0 N N N 134.747 -14.799 66.556 -0.264 -2.859 1.555  H163 UKC 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 
UKC C1  O    SING N N 1  
UKC C1  C2   SING Y N 2  
UKC C1  N    DOUB Y N 3  
UKC O   C    SING N N 4  
UKC C   H1   SING N N 5  
UKC C   H2A  SING N N 6  
UKC C   H3A  SING N N 7  
UKC C2  C3   DOUB Y N 8  
UKC C2  H2   SING N N 9  
UKC C3  C4   SING Y N 10 
UKC C3  H3   SING N N 11 
UKC C4  N1   SING N N 12 
UKC C4  C14  DOUB Y N 13 
UKC N1  C5   SING Y N 14 
UKC N1  C8   SING Y N 15 
UKC C5  C6   SING N N 16 
UKC C5  C7   DOUB Y N 17 
UKC C6  H61  SING N N 18 
UKC C6  H62  SING N N 19 
UKC C6  H63  SING N N 20 
UKC C7  N4   SING Y N 21 
UKC C7  H7   SING N N 22 
UKC N4  C8   DOUB Y N 23 
UKC C8  C9   SING N N 24 
UKC C9  C10  SING Y N 25 
UKC C9  C13  DOUB Y N 26 
UKC C10 C11  DOUB Y N 27 
UKC C10 H10  SING N N 28 
UKC C11 C12  SING Y N 29 
UKC C11 H11  SING N N 30 
UKC C12 N2   DOUB Y N 31 
UKC C12 H12  SING N N 32 
UKC N2  C13  SING Y N 33 
UKC C13 N3   SING N N 34 
UKC N3  C14  SING N N 35 
UKC N3  C15  SING N N 36 
UKC C14 N    SING Y N 37 
UKC C15 C16  SING N N 38 
UKC C15 H151 SING N N 39 
UKC C15 H152 SING N N 40 
UKC C16 H161 SING N N 41 
UKC C16 H162 SING N N 42 
UKC C16 H163 SING N N 43 
# 
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 
UKC SMILES           ACDLabs              10.04 n3c(OC)ccc4n1c(ncc1C)c2cccnc2N(c34)CC                                                                       
UKC InChI            InChI                1.02b InChI=1/C17H17N5O/c1-4-21-15-12(6-5-9-18-15)16-19-10-11(2)22(16)13-7-8-14(23-3)20-17(13)21/h5-10H,4H2,1-3H3 
UKC InChIKey         InChI                1.02b WCIBELXOPRCLEG-UHFFFAOYAV                                                                                   
UKC SMILES_CANONICAL CACTVS               3.341 CCN1c2nc(OC)ccc2n3c(C)cnc3c4cccnc14                                                                         
UKC SMILES           CACTVS               3.341 CCN1c2nc(OC)ccc2n3c(C)cnc3c4cccnc14                                                                         
UKC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCN1c2c(cccn2)-c3ncc(n3-c4c1nc(cc4)OC)C                                                                     
UKC SMILES           "OpenEye OEToolkits" 1.5.0 CCN1c2c(cccn2)-c3ncc(n3-c4c1nc(cc4)OC)C                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           UKC 
_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        "9-ethyl-7-methoxy-3-methyl-9H-imidazo[1,2-d]dipyrido[2,3-b:3',2'-f][1,4]diazepine" 
# 
