data_ECU
#

_chem_comp.id                                   ECU
_chem_comp.name                                 2-azanyl-7-bromanyl-4-imidazol-1-yl-quinolin-8-ol
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H9 Br N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-12-10
_chem_comp.pdbx_modified_date                   2020-12-04
_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                       305.130
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ECU
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       6LG9
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
ECU  C1   C1   C   0  1  Y  N  N  10.400  -4.384   1.549   0.326   1.266   0.033  C1   ECU   1  
ECU  C15  C2   C   0  1  Y  N  N   8.445  -6.691  -1.285   4.213   0.866   0.831  C15  ECU   2  
ECU  C16  C3   C   0  1  Y  N  N   7.138  -6.961  -0.913   4.833   2.014   0.498  C16  ECU   3  
ECU  C18  C4   C   0  1  Y  N  N   8.310  -6.649   0.958   3.140   1.823  -0.828  C18  ECU   4  
ECU  C2   C5   C   0  1  Y  N  N  10.991  -3.418   2.338  -1.019   1.487   0.046  C2   ECU   5  
ECU  C3   C6   C   0  1  Y  N  N  12.361  -3.235   2.289  -1.918   0.424   0.028  C3   ECU   6  
ECU  C4   C7   C   0  1  Y  N  N  13.132  -4.031   1.456  -1.469  -0.878  -0.002  C4   ECU   7  
ECU  C5   C8   C   0  1  Y  N  N  12.520  -5.006   0.670  -0.084  -1.135  -0.015  C5   ECU   8  
ECU  C6   C9   C   0  1  Y  N  N  11.145  -5.194   0.708   0.818  -0.046  -0.004  C6   ECU   9  
ECU  C7   C10  C   0  1  Y  N  N  10.598  -6.183  -0.097   2.210  -0.307  -0.018  C7   ECU  10  
ECU  C8   C11  C   0  1  Y  N  N  11.416  -6.931  -0.908   2.624  -1.612  -0.042  C8   ECU  11  
ECU  C9   C12  C   0  1  Y  N  N  12.775  -6.691  -0.911   1.676  -2.642  -0.052  C9   ECU  12  
ECU  N10  N1   N   0  1  Y  N  N  13.290  -5.743  -0.138   0.382  -2.390  -0.051  N10  ECU  13  
ECU  N12  N2   N   0  1  N  N  N  13.618  -7.487  -1.775   2.109  -3.960  -0.077  N12  ECU  14  
ECU  N14  N3   N   0  1  Y  N  N   9.175  -6.481  -0.136   3.136   0.739  -0.008  N14  ECU  15  
ECU  N17  N4   N   0  1  Y  N  N   7.069  -6.931   0.479   4.159   2.576  -0.516  N17  ECU  16  
ECU  O11  O1   O   0  1  N  N  N  14.526  -3.847   1.392  -2.357  -1.908  -0.017  O11  ECU  17  
ECU  BR1  BR1  BR  0  0  N  N  N  13.190  -1.876   3.403  -3.776   0.771   0.047  BR1  ECU  18  
ECU  H1   H1   H   0  1  N  N  N   9.328  -4.512   1.588   1.011   2.100   0.047  H1   ECU  19  
ECU  H2   H2   H   0  1  N  N  N   8.824  -6.652  -2.296   4.510   0.176   1.608  H2   ECU  20  
ECU  H3   H3   H   0  1  N  N  N   6.316  -7.160  -1.584   5.721   2.413   0.966  H3   ECU  21  
ECU  H4   H4   H   0  1  N  N  N   8.583  -6.568   2.000   2.421   2.026  -1.608  H4   ECU  22  
ECU  H5   H5   H   0  1  N  N  N  10.386  -2.807   2.991  -1.392   2.500   0.070  H5   ECU  23  
ECU  H6   H6   H   0  1  N  N  N  10.999  -7.702  -1.539   3.678  -1.846  -0.054  H6   ECU  24  
ECU  H7   H7   H   0  1  N  N  N  14.570  -7.197  -1.672   3.059  -4.159  -0.087  H7   ECU  25  
ECU  H8   H8   H   0  1  N  N  N  13.535  -8.452  -1.525   1.463  -4.683  -0.085  H8   ECU  26  
ECU  H9   H9   H   0  1  N  N  N  14.781  -3.150   1.984  -2.619  -2.187  -0.905  H9   ECU  27  
#   #
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
ECU  N12  C9   SING  N  N   1  
ECU  C15  C16  DOUB  Y  N   2  
ECU  C15  N14  SING  Y  N   3  
ECU  C16  N17  SING  Y  N   4  
ECU  C9   C8   SING  Y  N   5  
ECU  C9   N10  DOUB  Y  N   6  
ECU  C8   C7   DOUB  Y  N   7  
ECU  N10  C5   SING  Y  N   8  
ECU  N14  C7   SING  N  N   9  
ECU  N14  C18  SING  Y  N  10  
ECU  C7   C6   SING  Y  N  11  
ECU  N17  C18  DOUB  Y  N  12  
ECU  C5   C6   SING  Y  N  13  
ECU  C5   C4   DOUB  Y  N  14  
ECU  C6   C1   DOUB  Y  N  15  
ECU  O11  C4   SING  N  N  16  
ECU  C4   C3   SING  Y  N  17  
ECU  C1   C2   SING  Y  N  18  
ECU  C3   C2   DOUB  Y  N  19  
ECU  C3   BR1  SING  N  N  20  
ECU  C1   H1   SING  N  N  21  
ECU  C15  H2   SING  N  N  22  
ECU  C16  H3   SING  N  N  23  
ECU  C18  H4   SING  N  N  24  
ECU  C2   H5   SING  N  N  25  
ECU  C8   H6   SING  N  N  26  
ECU  N12  H7   SING  N  N  27  
ECU  N12  H8   SING  N  N  28  
ECU  O11  H9   SING  N  N  29  
#   #
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
ECU  InChI             InChI                 1.03   "InChI=1S/C12H9BrN4O/c13-8-2-1-7-9(17-4-3-15-6-17)5-10(14)16-11(7)12(8)18/h1-6,18H,(H2,14,16)"  
ECU  InChIKey          InChI                 1.03   WABMJAQUYDUNTQ-UHFFFAOYSA-N  
ECU  SMILES_CANONICAL  CACTVS                3.385  "Nc1cc(n2ccnc2)c3ccc(Br)c(O)c3n1"  
ECU  SMILES            CACTVS                3.385  "Nc1cc(n2ccnc2)c3ccc(Br)c(O)c3n1"  
ECU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(c2c1c(cc(n2)N)n3ccnc3)O)Br"  
ECU  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(c2c1c(cc(n2)N)n3ccnc3)O)Br"  
#
_pdbx_chem_comp_identifier.comp_id          ECU
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       2-azanyl-7-bromanyl-4-imidazol-1-yl-quinolin-8-ol
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ECU  "Create component"  2019-12-10  PDBJ  
ECU  "Initial release"   2020-12-09  RCSB  
##
