data_86Q
#

_chem_comp.id                                   86Q
_chem_comp.name                                 "5,6-Dihydro-benzo[H]cinnolin-3-ylamine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H11 N3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-09-08
_chem_comp.pdbx_modified_date                   2021-10-22
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        DRG
_chem_comp.formula_weight                       197.236
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    86Q
_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       1P4F
_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
86Q  C4   C1   C  0  1  Y  N  N  25.512  30.207  12.314  -2.381  -0.943   0.169  C4   86Q   1  
86Q  C14  C2   C  0  1  Y  N  N  24.463  29.332  12.031  -1.003  -0.899   0.191  C14  86Q   2  
86Q  C5   C3   C  0  1  N  N  N  23.436  29.099  13.113  -0.187  -2.140   0.416  C5   86Q   3  
86Q  C6   C4   C  0  1  N  N  N  22.294  28.142  12.776   1.104  -2.089  -0.397  C6   86Q   4  
86Q  C11  C5   C  0  1  Y  N  N  22.286  27.512  11.406   1.826  -0.788  -0.177  C11  86Q   5  
86Q  C7   C6   C  0  1  Y  N  N  21.242  26.642  11.105   3.206  -0.754  -0.164  C7   86Q   6  
86Q  C8   C7   C  0  1  Y  N  N  21.182  26.028   9.856   3.870   0.447   0.016  C8   86Q   7  
86Q  C9   C8   C  0  1  Y  N  N  22.173  26.292   8.904   3.158   1.621   0.180  C9   86Q   8  
86Q  C10  C9   C  0  1  Y  N  N  23.216  27.160   9.212   1.777   1.599   0.175  C10  86Q   9  
86Q  C12  C10  C  0  1  Y  N  N  23.278  27.776  10.462   1.106   0.393   0.011  C12  86Q  10  
86Q  C13  C11  C  0  1  Y  N  N  24.395  28.713  10.785  -0.374   0.337   0.015  C13  86Q  11  
86Q  N1   N1   N  0  1  Y  N  N  25.361  28.959   9.871  -1.103   1.430  -0.151  N1   86Q  12  
86Q  N2   N2   N  0  1  Y  N  N  26.411  29.841  10.150  -2.387   1.390  -0.169  N2   86Q  13  
86Q  C3   C12  C  0  1  Y  N  N  26.485  30.453  11.344  -3.065   0.260  -0.029  C3   86Q  14  
86Q  N3   N3   N  0  1  N  N  N  27.510  31.302  11.600  -4.454   0.273  -0.066  N3   86Q  15  
86Q  H1   H1   H  0  1  N  N  N  25.571  30.691  13.278  -2.913  -1.874   0.294  H1   86Q  16  
86Q  H2   H2   H  0  1  N  N  N  23.962  28.696  13.991   0.058  -2.222   1.474  H2   86Q  17  
86Q  H3   H3   H  0  1  N  N  N  21.354  28.702  12.885   1.750  -2.913  -0.094  H3   86Q  18  
86Q  H4   H4   H  0  1  N  N  N  20.477  26.443  11.841   3.769  -1.666  -0.295  H4   86Q  19  
86Q  H5   H5   H  0  1  N  N  N  20.374  25.351   9.623   4.950   0.467   0.029  H5   86Q  20  
86Q  H6   H6   H  0  1  N  N  N  22.128  25.823   7.932   3.683   2.556   0.312  H6   86Q  21  
86Q  H7   H7   H  0  1  N  N  N  23.983  27.358   8.478   1.220   2.516   0.299  H7   86Q  22  
86Q  H8   H8   H  0  1  N  N  N  28.109  31.353  10.801  -4.928   1.109  -0.195  H8   86Q  23  
86Q  H9   H9   H  0  1  N  N  N  27.147  32.211  11.803  -4.950  -0.555   0.037  H9   86Q  24  
86Q  H10  H10  H  0  1  N  N  N  22.992  30.073  13.367  -0.768  -3.011   0.112  H10  86Q  25  
86Q  H11  H11  H  0  1  N  N  N  22.322  27.325  13.512   0.865  -2.192  -1.455  H11  86Q  26  
#   #
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
86Q  C9   C10  SING  Y  N   1  
86Q  C9   C8   DOUB  Y  N   2  
86Q  C10  C12  DOUB  Y  N   3  
86Q  C8   C7   SING  Y  N   4  
86Q  N1   N2   SING  Y  N   5  
86Q  N1   C13  DOUB  Y  N   6  
86Q  N2   C3   DOUB  Y  N   7  
86Q  C12  C13  SING  N  N   8  
86Q  C12  C11  SING  Y  N   9  
86Q  C13  C14  SING  Y  N  10  
86Q  C7   C11  DOUB  Y  N  11  
86Q  C3   N3   SING  N  N  12  
86Q  C3   C4   SING  Y  N  13  
86Q  C11  C6   SING  N  N  14  
86Q  C14  C4   DOUB  Y  N  15  
86Q  C14  C5   SING  N  N  16  
86Q  C6   C5   SING  N  N  17  
86Q  C4   H1   SING  N  N  18  
86Q  C5   H2   SING  N  N  19  
86Q  C6   H3   SING  N  N  20  
86Q  C7   H4   SING  N  N  21  
86Q  C8   H5   SING  N  N  22  
86Q  C9   H6   SING  N  N  23  
86Q  C10  H7   SING  N  N  24  
86Q  N3   H8   SING  N  N  25  
86Q  N3   H9   SING  N  N  26  
86Q  C5   H10  SING  N  N  27  
86Q  C6   H11  SING  N  N  28  
#   #
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
86Q  InChI             InChI                 1.03   "InChI=1S/C12H11N3/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2,(H2,13,14)"  
86Q  InChIKey          InChI                 1.03   QKVREUJWFZJEJK-UHFFFAOYSA-N  
86Q  SMILES_CANONICAL  CACTVS                3.385  Nc1cc2CCc3ccccc3c2nn1  
86Q  SMILES            CACTVS                3.385  Nc1cc2CCc3ccccc3c2nn1  
86Q  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc-2c(c1)CCc3c2nnc(c3)N"  
86Q  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc-2c(c1)CCc3c2nnc(c3)N"  
#
_pdbx_chem_comp_identifier.comp_id          86Q
_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       "5,6-dihydrobenzo[h]cinnolin-3-amine"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
86Q  "Create component"    2021-09-08  RCSB  
86Q  "Initial release"     2021-09-15  RCSB  
86Q  "Other modification"  2021-10-22  RCSB  
##
