data_XY5
# 
_chem_comp.id                                    XY5 
_chem_comp.name                                  "2-[[(5~{Z})-8-azanyl-11,12-dihydrobenzo[c][1,2]benzodiazocin-3-yl]amino]ethanal" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-11-27 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        280.324 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XY5 
_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        6IAM 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
XY5 CA   CA   C 0 1 N N N Y N N -19.458 14.864 -24.969 -5.085 0.159  -0.458 CA   XY5 1  
XY5 C    C    C 0 1 N N N Y N Y -19.787 13.303 -25.000 -6.249 1.112  -0.368 C    XY5 2  
XY5 O    O    O 0 1 N N N Y N Y -19.512 12.623 -25.967 -6.768 1.527  -1.377 O    XY5 3  
XY5 CB1  CB1  C 0 1 Y N N Y N N -18.873 16.041 -29.185 -0.488 -0.219 1.125  CB1  XY5 4  
XY5 NB1  NB1  N 0 1 N N N Y N N -18.120 15.206 -30.119 0.598  0.213  1.819  NB1  XY5 5  
XY5 CB2  CB2  C 0 1 Y N N Y N N -19.269 15.513 -27.908 -1.678 0.502  1.075  CB2  XY5 6  
XY5 NB2  NB2  N 0 1 N N N Y N N -20.386 15.753 -25.724 -3.952 0.700  0.296  NB2  XY5 7  
XY5 CB3  CB3  C 0 1 Y N N Y N N -19.986 16.302 -27.040 -2.751 -0.012 0.360  CB3  XY5 8  
XY5 CA1  CA1  C 0 1 Y N N Y N N -16.119 16.609 -29.566 2.648  0.188  0.471  CA1  XY5 9  
XY5 CA2  CA2  C 0 1 Y N N N N N -16.372 17.935 -29.893 2.706  -0.746 -0.553 CA2  XY5 10 
XY5 CA3  CA3  C 0 1 Y N N N N N -15.733 18.981 -29.170 3.736  -0.692 -1.487 CA3  XY5 11 
XY5 CA4  CA4  C 0 1 Y N N N N N -14.861 18.655 -28.115 4.708  0.280  -1.435 CA4  XY5 12 
XY5 CA5  CA5  C 0 1 Y N N Y N N -14.642 17.330 -27.803 4.662  1.234  -0.424 CA5  XY5 13 
XY5 CA6  CA6  C 0 1 Y N N Y N N -15.244 16.296 -28.518 3.652  1.189  0.510  CA6  XY5 14 
XY5 CA7  CA7  C 0 1 N N N N N N -17.315 18.272 -31.063 1.706  -1.857 -0.773 CA7  XY5 15 
XY5 CB4  CB4  C 0 1 Y N N N N N -20.336 17.615 -27.409 -2.633 -1.234 -0.294 CB4  XY5 16 
XY5 CB5  CB5  C 0 1 Y N N N N N -19.952 18.128 -28.656 -1.447 -1.945 -0.243 CB5  XY5 17 
XY5 CB6  CB6  C 0 1 Y N N N N N -19.232 17.333 -29.543 -0.375 -1.437 0.459  CB6  XY5 18 
XY5 CB7  CB7  C 0 1 N N N N N N -18.816 17.926 -30.897 0.941  -2.177 0.509  CB7  XY5 19 
XY5 NA1  NA1  N 0 1 N N N Y N N -16.723 15.452 -30.274 1.764  0.268  1.459  NA1  XY5 20 
XY5 N    NA2  N 0 1 N N N Y Y N -13.734 16.946 -26.724 5.636  2.233  -0.357 NA2  XY5 21 
XY5 HA2  HA2  H 0 1 N N N Y N N -18.450 15.002 -25.386 -5.373 -0.806 -0.039 HA2  XY5 22 
XY5 HA3  HA3  H 0 1 N N N Y N N -19.467 15.187 -23.917 -4.799 0.031  -1.502 HA3  XY5 23 
XY5 H1   H1   H 0 1 N N N Y N Y -20.262 12.844 -24.146 -6.619 1.423  0.597  H1   XY5 24 
XY5 HB21 HB21 H 0 0 N N N Y N N -19.005 14.503 -27.632 -1.765 1.450  1.586  HB21 XY5 25 
XY5 HB22 HB22 H 0 0 N N N Y N N -20.580 16.536 -25.132 -4.035 1.553  0.752  HB22 XY5 26 
XY5 HA31 HA31 H 0 0 N N N N N N -15.915 20.014 -29.428 3.773  -1.433 -2.273 HA31 XY5 27 
XY5 HA41 HA41 H 0 0 N N N N N N -14.368 19.436 -27.555 5.499  0.302  -2.171 HA41 XY5 28 
XY5 HA61 HA61 H 0 0 N N N Y N N -15.038 15.266 -28.267 3.624  1.933  1.293  HA61 XY5 29 
XY5 HA72 HA72 H 0 0 N N N N N N -16.948 17.731 -31.948 0.998  -1.553 -1.544 HA72 XY5 30 
XY5 HA71 HA71 H 0 0 N N N N N N -17.245 19.355 -31.241 2.233  -2.751 -1.106 HA71 XY5 31 
XY5 HB41 HB41 H 0 0 N N N N N N -20.904 18.231 -26.727 -3.473 -1.631 -0.844 HB41 XY5 32 
XY5 HB51 HB51 H 0 0 N N N N N N -20.215 19.140 -28.928 -1.361 -2.894 -0.751 HB51 XY5 33 
XY5 HB72 HB72 H 0 0 N N N N N N -19.392 18.851 -31.049 0.759  -3.250 0.572  HB72 XY5 34 
XY5 HB71 HB71 H 0 0 N N N N N N -19.080 17.197 -31.677 1.517  -1.848 1.374  HB71 XY5 35 
XY5 H    HA21 H 0 0 N N N Y Y N -13.367 17.768 -26.288 6.346  2.263  -1.016 HA21 XY5 36 
XY5 H2   H2   H 0 1 N Y N Y Y N -14.232 16.404 -26.047 5.601  2.898  0.350  H2   XY5 37 
# 
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 
XY5 CA7 CB7  SING N N 1  
XY5 CA7 CA2  SING N N 2  
XY5 CB7 CB6  SING N N 3  
XY5 NA1 NB1  DOUB N N 4  
XY5 NA1 CA1  SING N N 5  
XY5 NB1 CB1  SING N N 6  
XY5 CA2 CA1  DOUB Y N 7  
XY5 CA2 CA3  SING Y N 8  
XY5 CA1 CA6  SING Y N 9  
XY5 CB6 CB1  DOUB Y N 10 
XY5 CB6 CB5  SING Y N 11 
XY5 CB1 CB2  SING Y N 12 
XY5 CA3 CA4  DOUB Y N 13 
XY5 CB5 CB4  DOUB Y N 14 
XY5 CA6 CA5  DOUB Y N 15 
XY5 CA4 CA5  SING Y N 16 
XY5 CB2 CB3  DOUB Y N 17 
XY5 CA5 N    SING N N 18 
XY5 CB4 CB3  SING Y N 19 
XY5 CB3 NB2  SING N N 20 
XY5 O   C    DOUB N N 21 
XY5 NB2 CA   SING N N 22 
XY5 C   CA   SING N N 23 
XY5 CA  HA2  SING N N 24 
XY5 CA  HA3  SING N N 25 
XY5 C   H1   SING N N 26 
XY5 CB2 HB21 SING N N 27 
XY5 NB2 HB22 SING N N 28 
XY5 CA3 HA31 SING N N 29 
XY5 CA4 HA41 SING N N 30 
XY5 CA6 HA61 SING N N 31 
XY5 CA7 HA72 SING N N 32 
XY5 CA7 HA71 SING N N 33 
XY5 CB4 HB41 SING N N 34 
XY5 CB5 HB51 SING N N 35 
XY5 CB7 HB72 SING N N 36 
XY5 CB7 HB71 SING N N 37 
XY5 N   H    SING N N 38 
XY5 N   H2   SING N N 39 
# 
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 
XY5 InChI            InChI                1.03  "InChI=1S/C16H16N4O/c17-13-5-3-11-1-2-12-4-6-14(18-7-8-21)10-16(12)20-19-15(11)9-13/h3-6,8-10,18H,1-2,7,17H2/b20-19-" 
XY5 InChIKey         InChI                1.03  QMINFOYLYNYKDN-VXPUYCOJSA-N                                                                                           
XY5 SMILES_CANONICAL CACTVS               3.385 "Nc1ccc2CCc3ccc(NCC=O)cc3N=Nc2c1"                                                                                     
XY5 SMILES           CACTVS               3.385 "Nc1ccc2CCc3ccc(NCC=O)cc3N=Nc2c1"                                                                                     
XY5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1N)/N=N\c3cc(ccc3CC2)NCC=O"                                                                                 
XY5 SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1N)N=Nc3cc(ccc3CC2)NCC=O"                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           XY5 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "2-[[(5~{Z})-8-azanyl-11,12-dihydrobenzo[c][1,2]benzodiazocin-3-yl]amino]ethanal" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XY5 "Create component" 2018-11-27 EBI  
XY5 "Initial release"  2019-02-06 RCSB 
XY5 "Modify backbone"  2023-11-03 PDBE 
# 
