data_8AJ
#

_chem_comp.id                                   8AJ
_chem_comp.name                                 "2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H19 Cl N4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        PF-02929366
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-01-16
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       350.845
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    8AJ
_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       5UGH
_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
8AJ  C10  C1   C   0  1  Y  N  N   2.012  7.420  18.132   0.631   2.465  -0.398  C10  8AJ   1  
8AJ  C13  C2   C   0  1  Y  N  N   3.381  7.066  18.477  -0.743   2.579  -0.228  C13  8AJ   2  
8AJ  C15  C3   C   0  1  Y  N  N   6.440  4.319  15.712  -4.015  -0.428  -0.843  C15  8AJ   3  
8AJ  C17  C4   C   0  1  N  N  N  -3.017  8.984  14.351   6.342  -0.150  -0.086  C17  8AJ   4  
8AJ  N01  N1   N   0  1  Y  N  N   2.055  6.705  14.393   1.040  -1.179  -0.398  N01  8AJ   5  
8AJ  C01  C5   C   0  1  Y  N  N   2.466  6.837  15.768   0.457   0.075  -0.346  C01  8AJ   6  
8AJ  C02  C6   C   0  1  Y  N  N   2.913  6.265  13.426   0.285  -2.316  -0.273  C02  8AJ   7  
8AJ  C03  C7   C   0  1  Y  N  N   0.780  6.959  13.684   2.325  -1.597  -0.560  C03  8AJ   8  
8AJ  C04  C8   C   0  1  Y  N  N   3.789  6.504  16.130  -0.931   0.189  -0.164  C04  8AJ   9  
8AJ  C05  C9   C   0  1  Y  N  N   1.574  7.303  16.801   1.230   1.225  -0.457  C05  8AJ  10  
8AJ  C06  C10  C   0  1  Y  N  N   4.272  5.913  13.749  -1.112  -2.247  -0.088  C06  8AJ  11  
8AJ  N02  N2   N   0  1  Y  N  N   2.215  6.242  12.169   1.120  -3.340  -0.364  N02  8AJ  12  
8AJ  N03  N3   N   0  1  Y  N  N   0.951  6.659  12.365   2.318  -2.905  -0.532  N03  8AJ  13  
8AJ  C07  C11  C   0  1  N  N  N  -0.544  7.453  14.231   3.534  -0.715  -0.740  C07  8AJ  14  
8AJ  C08  C12  C   0  1  Y  N  N   4.716  6.039  15.106  -1.739  -1.036  -0.030  C08  8AJ  15  
8AJ  C09  C13  C   0  1  Y  N  N   4.237  6.624  17.501  -1.525   1.451  -0.111  C09  8AJ  16  
8AJ  C11  C14  C   0  1  N  N  N  -1.735  7.298  13.342   4.031  -0.246   0.629  C11  8AJ  17  
8AJ  C12  C15  C   0  1  Y  N  N   6.154  5.648  15.458  -3.204  -0.953   0.164  C12  8AJ  18  
8AJ  N    N4   N   0  1  N  N  N  -3.013  7.594  13.908   5.209   0.614   0.454  N    8AJ  19  
8AJ  C14  C16  C   0  1  Y  N  N   7.179  6.629  15.520  -3.779  -1.401   1.354  C14  8AJ  20  
8AJ  CL   CL1  CL  0  0  N  N  N   3.939  7.191  20.080  -1.478   4.150  -0.162  CL   8AJ  21  
8AJ  C16  C17  C   0  1  N  N  N  -4.038  7.392  12.896   5.572   1.273   1.715  C16  8AJ  22  
8AJ  C18  C18  C   0  1  Y  N  N   8.441  6.255  15.834  -5.146  -1.321   1.528  C18  8AJ  23  
8AJ  C19  C19  C   0  1  Y  N  N   7.745  3.926  16.040  -5.380  -0.354  -0.656  C19  8AJ  24  
8AJ  C    C20  C   0  1  Y  N  N   8.750  4.887  16.102  -5.945  -0.800   0.526  C    8AJ  25  
8AJ  H1   H1   H   0  1  N  N  N   1.335  7.772  18.896   1.234   3.356  -0.489  H1   8AJ  26  
8AJ  H2   H2   H   0  1  N  N  N   5.654  3.580  15.657  -3.576  -0.076  -1.764  H2   8AJ  27  
8AJ  H3   H3   H   0  1  N  N  N  -2.239  9.128  15.116   6.069  -0.570  -1.054  H3   8AJ  28  
8AJ  H4   H4   H   0  1  N  N  N  -2.814  9.643  13.494   7.201   0.510  -0.206  H4   8AJ  29  
8AJ  H5   H5   H   0  1  N  N  N  -4.001  9.230  14.778   6.597  -0.957   0.601  H5   8AJ  30  
8AJ  H6   H6   H   0  1  N  N  N   0.557  7.565  16.549   2.299   1.148  -0.590  H6   8AJ  31  
8AJ  H7   H7   H   0  1  N  N  N   4.945  5.560  12.982  -1.688  -3.156   0.008  H7   8AJ  32  
8AJ  H8   H8   H   0  1  N  N  N  -0.433  8.524  14.457   4.323  -1.278  -1.240  H8   8AJ  33  
8AJ  H9   H9   H   0  1  N  N  N   5.253  6.363  17.757  -2.592   1.542   0.030  H9   8AJ  34  
8AJ  H10  H10  H   0  1  N  N  N  -1.759  6.253  12.999   3.242   0.317   1.128  H10  8AJ  35  
8AJ  H11  H11  H   0  1  N  N  N   6.953  7.666  15.318  -3.157  -1.809   2.136  H11  8AJ  36  
8AJ  H12  H12  H   0  1  N  N  N  -5.026  7.618  13.324   5.799   0.518   2.467  H12  8AJ  37  
8AJ  H13  H13  H   0  1  N  N  N  -3.847  8.059  12.042   6.448   1.903   1.557  H13  8AJ  38  
8AJ  H14  H14  H   0  1  N  N  N  -4.016  6.346  12.556   4.739   1.887   2.057  H14  8AJ  39  
8AJ  H15  H15  H   0  1  N  N  N   9.222  6.999  15.882  -5.592  -1.667   2.449  H15  8AJ  40  
8AJ  H16  H16  H   0  1  N  N  N   7.968  2.889  16.242  -6.009   0.055  -1.432  H16  8AJ  41  
8AJ  H17  H17  H   0  1  N  N  N   9.760  4.599  16.352  -7.014  -0.740   0.668  H17  8AJ  42  
8AJ  H18  H18  H   0  1  N  N  N  -0.748  6.902  15.161   3.266   0.150  -1.346  H18  8AJ  43  
8AJ  H19  H19  H   0  1  N  N  N  -1.593  7.964  12.478   4.299  -1.111   1.234  H19  8AJ  44  
#   #
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
8AJ  N02  N03  SING  Y  N   1  
8AJ  N02  C02  DOUB  Y  N   2  
8AJ  N03  C03  DOUB  Y  N   3  
8AJ  C16  N    SING  N  N   4  
8AJ  C11  N    SING  N  N   5  
8AJ  C11  C07  SING  N  N   6  
8AJ  C02  C06  SING  Y  N   7  
8AJ  C02  N01  SING  Y  N   8  
8AJ  C03  C07  SING  N  N   9  
8AJ  C03  N01  SING  Y  N  10  
8AJ  C06  C08  DOUB  Y  N  11  
8AJ  N    C17  SING  N  N  12  
8AJ  N01  C01  SING  Y  N  13  
8AJ  C08  C12  SING  N  N  14  
8AJ  C08  C04  SING  Y  N  15  
8AJ  C12  C14  DOUB  Y  N  16  
8AJ  C12  C15  SING  Y  N  17  
8AJ  C14  C18  SING  Y  N  18  
8AJ  C15  C19  DOUB  Y  N  19  
8AJ  C01  C04  DOUB  Y  N  20  
8AJ  C01  C05  SING  Y  N  21  
8AJ  C18  C    DOUB  Y  N  22  
8AJ  C19  C    SING  Y  N  23  
8AJ  C04  C09  SING  Y  N  24  
8AJ  C05  C10  DOUB  Y  N  25  
8AJ  C09  C13  DOUB  Y  N  26  
8AJ  C10  C13  SING  Y  N  27  
8AJ  C13  CL   SING  N  N  28  
8AJ  C10  H1   SING  N  N  29  
8AJ  C15  H2   SING  N  N  30  
8AJ  C17  H3   SING  N  N  31  
8AJ  C17  H4   SING  N  N  32  
8AJ  C17  H5   SING  N  N  33  
8AJ  C05  H6   SING  N  N  34  
8AJ  C06  H7   SING  N  N  35  
8AJ  C07  H8   SING  N  N  36  
8AJ  C09  H9   SING  N  N  37  
8AJ  C11  H10  SING  N  N  38  
8AJ  C14  H11  SING  N  N  39  
8AJ  C16  H12  SING  N  N  40  
8AJ  C16  H13  SING  N  N  41  
8AJ  C16  H14  SING  N  N  42  
8AJ  C18  H15  SING  N  N  43  
8AJ  C19  H16  SING  N  N  44  
8AJ  C    H17  SING  N  N  45  
8AJ  C07  H18  SING  N  N  46  
8AJ  C11  H19  SING  N  N  47  
#   #
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
8AJ  SMILES            ACDLabs               12.01  "c4c(Cl)cc1c(n3c(cc1c2ccccc2)nnc3CCN(C)C)c4"  
8AJ  InChI             InChI                 1.03   "InChI=1S/C20H19ClN4/c1-24(2)11-10-19-22-23-20-13-16(14-6-4-3-5-7-14)17-12-15(21)8-9-18(17)25(19)20/h3-9,12-13H,10-11H2,1-2H3"  
8AJ  InChIKey          InChI                 1.03   LYLASWLQCMKZAT-UHFFFAOYSA-N  
8AJ  SMILES_CANONICAL  CACTVS                3.385  "CN(C)CCc1nnc2cc(c3ccccc3)c4cc(Cl)ccc4n12"  
8AJ  SMILES            CACTVS                3.385  "CN(C)CCc1nnc2cc(c3ccccc3)c4cc(Cl)ccc4n12"  
8AJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CN(C)CCc1nnc2n1c3ccc(cc3c(c2)c4ccccc4)Cl"  
8AJ  SMILES            "OpenEye OEToolkits"  2.0.6  "CN(C)CCc1nnc2n1c3ccc(cc3c(c2)c4ccccc4)Cl"  
#   #
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
8AJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine"  
8AJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "2-(7-chloranyl-5-phenyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)-~{N},~{N}-dimethyl-ethanamine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
8AJ  "Create component"  2017-01-16  RCSB  
8AJ  "Initial release"   2017-05-17  RCSB  
8AJ  "Modify formula"    2017-07-05  RCSB  
8AJ  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     8AJ
_pdbx_chem_comp_synonyms.name        PF-02929366
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
