data_CN9
#

_chem_comp.id                                   CN9
_chem_comp.name                                 "1-methyl-9H-pyrido[3,4-b]indole"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C12 H10 N2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        harmane
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-11-22
_chem_comp.pdbx_modified_date                   2022-02-25
_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                       182.221
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    CN9
_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       7SVX
_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
CN9  C10  C1   C  0  1  Y  N  N  -10.977  26.968  23.146  -2.553   1.370   0.001  C10  CN9   1  
CN9  C13  C2   C  0  1  Y  N  N   -9.628  28.715  21.436  -2.176  -1.386  -0.006  C13  CN9   2  
CN9  C01  C3   C  0  1  N  N  N   -8.695  22.693  20.270   3.046   1.933  -0.002  C01  CN9   3  
CN9  C02  C4   C  0  1  Y  N  N   -8.411  24.148  19.906   2.371   0.586  -0.000  C02  CN9   4  
CN9  C04  C5   C  0  1  Y  N  N   -7.330  25.673  18.532   2.566  -1.719   0.002  C04  CN9   5  
CN9  C05  C6   C  0  1  Y  N  N   -7.882  26.746  19.232   1.197  -1.890   0.001  C05  CN9   6  
CN9  C06  C7   C  0  1  Y  N  N   -8.746  26.488  20.325   0.381  -0.760   0.000  C06  CN9   7  
CN9  C07  C8   C  0  1  Y  N  N   -9.015  25.183  20.668   0.983   0.511  -0.001  C07  CN9   8  
CN9  C09  C9   C  0  1  Y  N  N  -10.155  26.453  22.108  -1.259   0.857   0.001  C09  CN9   9  
CN9  C11  C10  C  0  1  Y  N  N  -11.108  28.342  23.310  -3.635   0.517   0.003  C11  CN9  10  
CN9  C12  C11  C  0  1  Y  N  N  -10.434  29.220  22.456  -3.449  -0.857  -0.000  C12  CN9  11  
CN9  C14  C12  C  0  1  Y  N  N   -9.491  27.315  21.266  -1.073  -0.535   0.003  C14  CN9  12  
CN9  N03  N1   N  0  1  Y  N  N   -7.606  24.418  18.887   3.101  -0.511   0.001  N03  CN9  13  
CN9  N08  N2   N  0  1  Y  N  N   -9.859  25.178  21.735  -0.017   1.464  -0.001  N08  CN9  14  
CN9  H1   H1   H  0  1  N  N  N  -11.500  26.293  23.807  -2.708   2.439   0.003  H1   CN9  15  
CN9  H2   H2   H  0  1  N  N  N   -9.108  29.392  20.775  -2.035  -2.456  -0.008  H2   CN9  16  
CN9  H3   H3   H  0  1  N  N  N   -8.150  22.029  19.583   3.209   2.259   1.026  H3   CN9  17  
CN9  H4   H4   H  0  1  N  N  N   -8.366  22.502  21.302   4.005   1.858  -0.515  H4   CN9  18  
CN9  H5   H5   H  0  1  N  N  N   -9.775  22.499  20.188   2.414   2.656  -0.516  H5   CN9  19  
CN9  H6   H6   H  0  1  N  N  N   -6.673  25.861  17.695   3.210  -2.586   0.002  H6   CN9  20  
CN9  H7   H7   H  0  1  N  N  N   -7.653  27.762  18.944   0.766  -2.880   0.001  H7   CN9  21  
CN9  H8   H8   H  0  1  N  N  N  -11.733  28.733  24.100  -4.636   0.922   0.007  H8   CN9  22  
CN9  H9   H9   H  0  1  N  N  N  -10.537  30.287  22.586  -4.305  -1.515  -0.007  H9   CN9  23  
CN9  H10  H10  H  0  1  N  N  N  -10.211  24.355  22.181   0.131   2.423  -0.002  H10  CN9  24  
#   #
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
CN9  C04  N03  DOUB  Y  N   1  
CN9  C04  C05  SING  Y  N   2  
CN9  N03  C02  SING  Y  N   3  
CN9  C05  C06  DOUB  Y  N   4  
CN9  C02  C01  SING  N  N   5  
CN9  C02  C07  DOUB  Y  N   6  
CN9  C06  C07  SING  Y  N   7  
CN9  C06  C14  SING  Y  N   8  
CN9  C07  N08  SING  Y  N   9  
CN9  C14  C13  DOUB  Y  N  10  
CN9  C14  C09  SING  Y  N  11  
CN9  C13  C12  SING  Y  N  12  
CN9  N08  C09  SING  Y  N  13  
CN9  C09  C10  DOUB  Y  N  14  
CN9  C12  C11  DOUB  Y  N  15  
CN9  C10  C11  SING  Y  N  16  
CN9  C10  H1   SING  N  N  17  
CN9  C13  H2   SING  N  N  18  
CN9  C01  H3   SING  N  N  19  
CN9  C01  H4   SING  N  N  20  
CN9  C01  H5   SING  N  N  21  
CN9  C04  H6   SING  N  N  22  
CN9  C05  H7   SING  N  N  23  
CN9  C11  H8   SING  N  N  24  
CN9  C12  H9   SING  N  N  25  
CN9  N08  H10  SING  N  N  26  
#   #
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
CN9  SMILES            ACDLabs               12.01  Cc1nccc2c3ccccc3[NH]c21  
CN9  InChI             InChI                 1.03   "InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3"  
CN9  InChIKey          InChI                 1.03   PSFDQSOCUJVVGF-UHFFFAOYSA-N  
CN9  SMILES_CANONICAL  CACTVS                3.385  Cc1nccc2c1[nH]c3ccccc23  
CN9  SMILES            CACTVS                3.385  Cc1nccc2c1[nH]c3ccccc23  
CN9  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c2c(ccn1)c3ccccc3[nH]2"  
CN9  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c2c(ccn1)c3ccccc3[nH]2"  
#   #
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
CN9  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-methyl-9H-pyrido[3,4-b]indole"  
CN9  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-methyl-9~{H}-pyrido[3,4-b]indole"  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     CN9
_pdbx_chem_comp_synonyms.name        harmane
_pdbx_chem_comp_synonyms.provenance  PUBCHEM
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
CN9  "Create component"  2021-11-22  RCSB  
CN9  "Initial release"   2022-03-02  RCSB  
##
