data_6OJ
#

_chem_comp.id                                   6OJ
_chem_comp.name                                 "7,8-bis(chloranyl)-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H10 Cl2 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Dihydro-Bauerine C"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2012-05-03
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       269.127
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6OJ
_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       4ASX
_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.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
6OJ  C01   C01   C   0  1  N  N  N  -12.375  38.083  -2.185   0.621   2.479  -0.049  C01   6OJ   1  
6OJ  N02   N02   N   0  1  Y  N  N  -11.202  38.653  -1.564   0.734   1.020   0.013  N02   6OJ   2  
6OJ  C03   C03   C   0  1  Y  N  N  -10.266  37.908  -0.960   1.906   0.307   0.069  C03   6OJ   3  
6OJ  C04   C04   C   0  1  N  N  N  -10.212  36.446  -0.785   3.303   0.775   0.083  C04   6OJ   4  
6OJ  N05   N05   N   0  1  N  N  N   -9.162  36.124   0.014   4.264  -0.152  -0.133  N05   6OJ   5  
6OJ  C06   C06   C   0  1  N  N  N   -8.021  36.704   0.610   3.957  -1.520  -0.527  C06   6OJ   6  
6OJ  C07   C07   C   0  1  N  N  N   -7.965  38.213   0.267   2.718  -2.069   0.182  C07   6OJ   7  
6OJ  C08   C08   C   0  1  Y  N  N   -9.207  38.776  -0.469   1.622  -1.037   0.117  C08   6OJ   8  
6OJ  C09   C09   C   0  1  Y  N  N   -9.572  40.090  -0.821   0.236  -1.176   0.092  C09   6OJ   9  
6OJ  C10   C10   C   0  1  Y  N  N   -8.923  41.294  -0.581  -0.602  -2.302   0.118  C10   6OJ  10  
6OJ  C11   C11   C   0  1  Y  N  N   -9.492  42.458  -1.025  -1.953  -2.076   0.079  C11   6OJ  11  
6OJ  C12   C12   C   0  1  Y  N  N  -10.723  42.387  -1.694  -2.487  -0.797   0.016  C12   6OJ  12  
6OJ  C13   C13   C   0  1  Y  N  N  -11.379  41.182  -1.945  -1.688   0.335  -0.012  C13   6OJ  13  
6OJ  C14   C14   C   0  1  Y  N  N  -10.798  40.005  -1.494  -0.309   0.137   0.032  C14   6OJ  14  
6OJ  CL1   CL1   CL  0  0  N  N  N  -12.905  41.118  -2.751  -2.374   1.928  -0.092  CL1   6OJ  15  
6OJ  CL2   CL2   CL  0  0  N  N  N  -11.364  43.892  -2.174  -4.213  -0.609  -0.029  CL2   6OJ  16  
6OJ  O17   O17   O   0  1  N  N  N  -11.058  35.692  -1.206   3.580   1.943   0.281  O17   6OJ  17  
6OJ  H011  H011  H   0  0  N  N  N  -12.992  38.887  -2.612   0.616   2.799  -1.091  H011  6OJ  18  
6OJ  H012  H012  H   0  0  N  N  N  -12.068  37.393  -2.985  -0.306   2.792   0.431  H012  6OJ  19  
6OJ  H013  H013  H   0  0  N  N  N  -12.958  37.534  -1.431   1.469   2.931   0.466  H013  6OJ  20  
6OJ  H05   H05   H   0  1  N  N  N   -9.214  35.157   0.262   5.193   0.105  -0.023  H05   6OJ  21  
6OJ  H06A  H06A  H   0  0  N  N  N   -8.075  36.579   1.702   3.789  -1.549  -1.603  H06A  6OJ  22  
6OJ  H06B  H06B  H   0  0  N  N  N   -7.117  36.208   0.228   4.810  -2.156  -0.288  H06B  6OJ  23  
6OJ  H07A  H07A  H   0  0  N  N  N   -7.847  38.770   1.208   2.389  -2.983  -0.314  H07A  6OJ  24  
6OJ  H07B  H07B  H   0  0  N  N  N   -7.086  38.383  -0.372   2.957  -2.283   1.223  H07B  6OJ  25  
6OJ  H10   H10   H   0  1  N  N  N   -7.982  41.312  -0.051  -0.199  -3.303   0.166  H10   6OJ  26  
6OJ  H11   H11   H   0  1  N  N  N   -9.004  43.408  -0.864  -2.625  -2.921   0.098  H11   6OJ  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
6OJ  C01  N02   SING  N  N   1  
6OJ  N02  C03   SING  Y  N   2  
6OJ  N02  C14   SING  Y  N   3  
6OJ  C03  C04   SING  N  N   4  
6OJ  C03  C08   DOUB  Y  N   5  
6OJ  C04  N05   SING  N  N   6  
6OJ  C04  O17   DOUB  N  N   7  
6OJ  N05  C06   SING  N  N   8  
6OJ  C06  C07   SING  N  N   9  
6OJ  C07  C08   SING  N  N  10  
6OJ  C08  C09   SING  Y  N  11  
6OJ  C09  C10   DOUB  Y  N  12  
6OJ  C09  C14   SING  Y  N  13  
6OJ  C10  C11   SING  Y  N  14  
6OJ  C11  C12   DOUB  Y  N  15  
6OJ  C12  C13   SING  Y  N  16  
6OJ  C12  CL2   SING  N  N  17  
6OJ  C13  C14   DOUB  Y  N  18  
6OJ  C13  CL1   SING  N  N  19  
6OJ  C01  H011  SING  N  N  20  
6OJ  C01  H012  SING  N  N  21  
6OJ  C01  H013  SING  N  N  22  
6OJ  N05  H05   SING  N  N  23  
6OJ  C06  H06A  SING  N  N  24  
6OJ  C07  H07A  SING  N  N  25  
6OJ  C06  H06B  SING  N  N  26  
6OJ  C07  H07B  SING  N  N  27  
6OJ  C10  H10   SING  N  N  28  
6OJ  C11  H11   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
6OJ  SMILES            ACDLabs               12.01  "Clc1ccc2c(c1Cl)n(c3c2CCNC3=O)C"  
6OJ  InChI             InChI                 1.03   "InChI=1S/C12H10Cl2N2O/c1-16-10-6(2-3-8(13)9(10)14)7-4-5-15-12(17)11(7)16/h2-3H,4-5H2,1H3,(H,15,17)"  
6OJ  InChIKey          InChI                 1.03   MYIBLDZPAOEFTB-UHFFFAOYSA-N  
6OJ  SMILES_CANONICAL  CACTVS                3.385  "Cn1c2C(=O)NCCc2c3ccc(Cl)c(Cl)c13"  
6OJ  SMILES            CACTVS                3.385  "Cn1c2C(=O)NCCc2c3ccc(Cl)c(Cl)c13"  
6OJ  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NCC3"  
6OJ  SMILES            "OpenEye OEToolkits"  1.9.2  "Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NCC3"  
#   #
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
6OJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "7,8-dichloro-9-methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-1-one"  
6OJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "7,8-bis(chloranyl)-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
6OJ  "Create component"    2012-05-03  EBI   
6OJ  "Other modification"  2012-05-14  EBI   
6OJ  "Modify descriptor"   2014-09-05  RCSB  
6OJ  "Modify synonyms"     2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     6OJ
_pdbx_chem_comp_synonyms.name        "Dihydro-Bauerine C"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
