data_08H
#

_chem_comp.id                                   08H
_chem_comp.name                                 "8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAD
_chem_comp.formula                              "C17 H13 Cl N4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ALPRAZOLAM
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2011-10-13
_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                       308.765
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    08H
_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       3U5J
_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
08H  CAS   CAS   C   0  1  Y  N  N  29.121  15.727  -1.182  -0.046   0.309  -0.382  CAS   08H   1  
08H  CAJ   CAJ   C   0  1  Y  N  N  27.843  15.159  -1.053  -1.020   1.309  -0.524  CAJ   08H   2  
08H  CAP   CAP   C   0  1  Y  N  N  27.286  15.083   0.217  -0.703   2.631  -0.307  CAP   08H   3  
08H  CLAB  CLAB  CL  0  0  N  N  N  25.701  14.389   0.432  -1.922   3.854  -0.488  CLAB  08H   4  
08H  CAH   CAH   C   0  1  Y  N  N  27.915  15.578   1.366   0.585   2.989   0.056  CAH   08H   5  
08H  CAI   CAI   C   0  1  Y  N  N  29.192  16.150   1.224   1.558   2.019   0.189  CAI   08H   6  
08H  CAU   CAU   C   0  1  Y  N  N  29.763  16.230  -0.040   1.256   0.681  -0.040  CAU   08H   7  
08H  NAV   NAV   N   0  1  Y  N  N  31.023  16.810  -0.046   2.287  -0.255   0.048  NAV   08H   8  
08H  CAR   CAR   C   0  1  Y  N  N  31.533  17.872   0.633   3.333  -0.264   0.915  CAR   08H   9  
08H  CAA   CAA   C   0  1  N  N  N  30.806  18.822   1.603   3.585   0.721   2.028  CAA   08H  10  
08H  NAM   NAM   N   0  1  Y  N  N  32.815  18.037   0.299   4.080  -1.290   0.601  NAM   08H  11  
08H  NAN   NAN   N   0  1  Y  N  N  33.151  17.112  -0.526   3.558  -1.925  -0.391  NAN   08H  12  
08H  CAT   CAT   C   0  1  Y  N  N  32.058  16.349  -0.758   2.450  -1.343  -0.748  CAT   08H  13  
08H  CAK   CAK   C   0  1  N  N  N  31.956  15.215  -1.730   1.483  -1.786  -1.816  CAK   08H  14  
08H  NAL   NAL   N   0  1  N  N  N  30.979  15.691  -2.746   0.185  -2.023  -1.174  NAL   08H  15  
08H  CAO   CAO   C   0  1  N  N  N  29.651  15.777  -2.509  -0.457  -1.086  -0.571  CAO   08H  16  
08H  CAQ   CAQ   C   0  1  Y  N  N  28.859  16.264  -3.614  -1.770  -1.461   0.002  CAQ   08H  17  
08H  CAF   CAF   C   0  1  Y  N  N  27.692  16.991  -3.398  -2.485  -2.535  -0.529  CAF   08H  18  
08H  CAD   CAD   C   0  1  Y  N  N  26.958  17.533  -4.455  -3.708  -2.880   0.010  CAD   08H  19  
08H  CAC   CAC   C   0  1  Y  N  N  27.343  17.328  -5.777  -4.225  -2.163   1.074  CAC   08H  20  
08H  CAE   CAE   C   0  1  Y  N  N  28.491  16.593  -5.996  -3.521  -1.097   1.605  CAE   08H  21  
08H  CAG   CAG   C   0  1  Y  N  N  29.227  16.066  -4.939  -2.295  -0.746   1.079  CAG   08H  22  
08H  H1    H1    H   0  1  N  N  N  27.309  14.792  -1.917  -2.027   1.039  -0.806  H1    08H  23  
08H  H2    H2    H   0  1  N  N  N  27.434  15.522   2.332   0.828   4.026   0.234  H2    08H  24  
08H  H3    H3    H   0  1  N  N  N  29.723  16.523   2.088   2.561   2.302   0.472  H3    08H  25  
08H  H4    H4    H   0  1  N  N  N  31.501  19.605   1.940   3.023   0.421   2.913  H4    08H  26  
08H  H5    H5    H   0  1  N  N  N  29.952  19.287   1.089   4.649   0.740   2.263  H5    08H  27  
08H  H6    H6    H   0  1  N  N  N  30.445  18.253   2.472   3.264   1.714   1.714  H6    08H  28  
08H  H7    H7    H   0  1  N  N  N  31.603  14.297  -1.237   1.384  -1.007  -2.572  H7    08H  29  
08H  H8    H8    H   0  1  N  N  N  32.931  14.993  -2.188   1.840  -2.706  -2.279  H8    08H  30  
08H  H12   H12   H   0  1  N  N  N  27.345  17.140  -2.386  -2.083  -3.095  -1.360  H12   08H  31  
08H  H13   H13   H   0  1  N  N  N  26.077  18.121  -4.243  -4.262  -3.711  -0.401  H13   08H  32  
08H  H14   H14   H   0  1  N  N  N  26.767  17.728  -6.598  -5.183  -2.436   1.492  H14   08H  33  
08H  H15   H15   H   0  1  N  N  N  28.825  16.423  -7.009  -3.930  -0.541   2.436  H15   08H  34  
08H  H16   H16   H   0  1  N  N  N  30.111  15.485  -5.155  -1.746   0.086   1.494  H16   08H  35  
#   #
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
08H  CAE  CAC   DOUB  Y  N   1  
08H  CAE  CAG   SING  Y  N   2  
08H  CAC  CAD   SING  Y  N   3  
08H  CAG  CAQ   DOUB  Y  N   4  
08H  CAD  CAF   DOUB  Y  N   5  
08H  CAQ  CAF   SING  Y  N   6  
08H  CAQ  CAO   SING  N  N   7  
08H  NAL  CAO   DOUB  N  N   8  
08H  NAL  CAK   SING  N  N   9  
08H  CAO  CAS   SING  N  N  10  
08H  CAK  CAT   SING  N  N  11  
08H  CAS  CAJ   DOUB  Y  N  12  
08H  CAS  CAU   SING  Y  N  13  
08H  CAJ  CAP   SING  Y  N  14  
08H  CAT  NAN   DOUB  Y  N  15  
08H  CAT  NAV   SING  Y  N  16  
08H  NAN  NAM   SING  Y  N  17  
08H  NAV  CAU   SING  N  N  18  
08H  NAV  CAR   SING  Y  N  19  
08H  CAU  CAI   DOUB  Y  N  20  
08H  CAP  CLAB  SING  N  N  21  
08H  CAP  CAH   DOUB  Y  N  22  
08H  NAM  CAR   DOUB  Y  N  23  
08H  CAR  CAA   SING  N  N  24  
08H  CAI  CAH   SING  Y  N  25  
08H  CAJ  H1    SING  N  N  26  
08H  CAH  H2    SING  N  N  27  
08H  CAI  H3    SING  N  N  28  
08H  CAA  H4    SING  N  N  29  
08H  CAA  H5    SING  N  N  30  
08H  CAA  H6    SING  N  N  31  
08H  CAK  H7    SING  N  N  32  
08H  CAK  H8    SING  N  N  33  
08H  CAF  H12   SING  N  N  34  
08H  CAD  H13   SING  N  N  35  
08H  CAC  H14   SING  N  N  36  
08H  CAE  H15   SING  N  N  37  
08H  CAG  H16   SING  N  N  38  
#   #
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
08H  SMILES            ACDLabs               12.01  "Clc2cc1C(=NCc3nnc(n3c1cc2)C)c4ccccc4"  
08H  InChI             InChI                 1.03   "InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3"  
08H  InChIKey          InChI                 1.03   VREFGVBLTWBCJP-UHFFFAOYSA-N  
08H  SMILES_CANONICAL  CACTVS                3.370  "Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12"  
08H  SMILES            CACTVS                3.370  "Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12"  
08H  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.2  "Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl"  
08H  SMILES            "OpenEye OEToolkits"  1.7.2  "Cc1nnc2n1-c3ccc(cc3C(=NC2)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
08H  "SYSTEMATIC NAME"  ACDLabs               12.01  "8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine"  
08H  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.2  "8-chloranyl-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
08H  "Create component"  2011-10-13  RCSB  
08H  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     08H
_pdbx_chem_comp_synonyms.name        ALPRAZOLAM
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
