data_NRH
#

_chem_comp.id                                   NRH
_chem_comp.name                                 Norharmane
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H8 N2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        9H-beta-carboline
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-04-25
_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                       168.195
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NRH
_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       4K9I
_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
NRH  C5   C5   C  0  1  Y  N  N  -5.675  -10.343  -16.269  -1.698   1.483  -0.000  C5   NRH   1  
NRH  C6   C6   C  0  1  Y  N  N  -6.610  -11.335  -15.911  -3.024   1.108  -0.003  C6   NRH   2  
NRH  N1   N1   N  0  1  Y  N  N  -7.529  -11.846  -16.761  -3.372  -0.167  -0.002  N1   NRH   3  
NRH  C2   C2   C  0  1  Y  N  N  -7.599  -11.428  -18.055  -2.486  -1.141   0.001  C2   NRH   4  
NRH  C4   C4   C  0  1  Y  N  N  -5.724   -9.884  -17.585  -0.720   0.488  -0.003  C4   NRH   5  
NRH  C9   C9   C  0  1  Y  N  N  -4.943   -8.888  -18.330   0.751   0.484  -0.001  C9   NRH   6  
NRH  C10  C10  C  0  1  Y  N  N  -3.882   -8.057  -17.967   1.715   1.490   0.004  C10  NRH   7  
NRH  C11  C11  C  0  1  Y  N  N  -3.361   -7.196  -18.952   3.052   1.158   0.004  C11  NRH   8  
NRH  C3   C3   C  0  1  Y  N  N  -6.714  -10.446  -18.511  -1.125  -0.858   0.004  C3   NRH   9  
NRH  N7   N7   N  0  1  Y  N  N  -6.526   -9.801  -19.698   0.007  -1.651   0.008  N7   NRH  10  
NRH  C8   C8   C  0  1  Y  N  N  -5.509   -8.882  -19.700   1.144  -0.863  -0.005  C8   NRH  11  
NRH  C13  C13  C  0  1  Y  N  N  -4.943   -8.016  -20.650   2.500  -1.178  -0.007  C13  NRH  12  
NRH  C12  C12  C  0  1  Y  N  N  -3.885   -7.194  -20.262   3.442  -0.173  -0.001  C12  NRH  13  
NRH  H1   H1   H  0  1  N  N  N  -4.957   -9.958  -15.560  -1.421   2.527  -0.001  H1   NRH  14  
NRH  H2   H2   H  0  1  N  N  N  -6.591  -11.709  -14.898  -3.792   1.869  -0.005  H2   NRH  15  
NRH  H3   H3   H  0  1  N  N  N  -8.333  -11.852  -18.724  -2.819  -2.168   0.002  H3   NRH  16  
NRH  H4   H4   H  0  1  N  N  N  -3.475   -8.074  -16.967   1.415   2.528   0.007  H4   NRH  17  
NRH  H5   H5   H  0  1  N  N  N  -2.550   -6.529  -18.701   3.800   1.937   0.007  H5   NRH  18  
NRH  H6   H6   H  0  1  N  N  N  -7.087   -9.985  -20.505   0.004  -2.621   0.009  H6   NRH  19  
NRH  H7   H7   H  0  1  N  N  N  -5.320   -7.987  -21.662   2.813  -2.212  -0.011  H7   NRH  20  
NRH  H8   H8   H  0  1  N  N  N  -3.450   -6.529  -20.994   4.492  -0.424  -0.003  H8   NRH  21  
#   #
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
NRH  C13  C12  DOUB  Y  N   1  
NRH  C13  C8   SING  Y  N   2  
NRH  C12  C11  SING  Y  N   3  
NRH  C8   N7   SING  Y  N   4  
NRH  C8   C9   DOUB  Y  N   5  
NRH  N7   C3   SING  Y  N   6  
NRH  C11  C10  DOUB  Y  N   7  
NRH  C3   C2   SING  Y  N   8  
NRH  C3   C4   DOUB  Y  N   9  
NRH  C9   C10  SING  Y  N  10  
NRH  C9   C4   SING  Y  N  11  
NRH  C2   N1   DOUB  Y  N  12  
NRH  C4   C5   SING  Y  N  13  
NRH  N1   C6   SING  Y  N  14  
NRH  C5   C6   DOUB  Y  N  15  
NRH  C5   H1   SING  N  N  16  
NRH  C6   H2   SING  N  N  17  
NRH  C2   H3   SING  N  N  18  
NRH  C10  H4   SING  N  N  19  
NRH  C11  H5   SING  N  N  20  
NRH  N7   H6   SING  N  N  21  
NRH  C13  H7   SING  N  N  22  
NRH  C12  H8   SING  N  N  23  
#   #
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
NRH  SMILES            ACDLabs               12.01  "n3ccc2c1c(cccc1)nc2c3"  
NRH  InChI             InChI                 1.03   "InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H"  
NRH  InChIKey          InChI                 1.03   AIFRHYZBTHREPW-UHFFFAOYSA-N  
NRH  SMILES_CANONICAL  CACTVS                3.370  "[nH]1c2ccccc2c3ccncc13"  
NRH  SMILES            CACTVS                3.370  "[nH]1c2ccccc2c3ccncc13"  
NRH  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "c1ccc2c(c1)c3ccncc3[nH]2"  
NRH  SMILES            "OpenEye OEToolkits"  1.7.6  "c1ccc2c(c1)c3ccncc3[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
NRH  "SYSTEMATIC NAME"  ACDLabs               12.01  9H-beta-carboline  
NRH  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "9H-pyrido[3,4-b]indole"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NRH  "Create component"  2013-04-25  RCSB  
NRH  "Initial release"   2013-05-22  RCSB  
NRH  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     NRH
_pdbx_chem_comp_synonyms.name        9H-beta-carboline
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
