data_P83
# 
_chem_comp.id                                    P83 
_chem_comp.name                                  1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C16 H18 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-26 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        238.328 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P83 
_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        2VUK 
_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 
P83 C1   C1   C 0 1 Y N N 125.208 105.194 -40.994 125.208 105.194 -40.994 C1   P83 1  
P83 C2   C2   C 0 1 Y N N 125.067 106.617 -40.924 125.067 106.617 -40.924 C2   P83 2  
P83 C3   C3   C 0 1 Y N N 124.723 107.386 -42.087 124.723 107.386 -42.087 C3   P83 3  
P83 C4   C4   C 0 1 Y N N 124.517 106.729 -43.325 124.517 106.729 -43.325 C4   P83 4  
P83 C4A  C4A  C 0 1 Y N N 124.653 105.295 -43.427 124.653 105.295 -43.427 C4A  P83 5  
P83 C4B  C4B  C 0 1 Y N N 124.515 104.373 -44.511 124.515 104.373 -44.511 C4B  P83 6  
P83 C5   C5   C 0 1 Y N N 124.184 104.531 -45.902 124.184 104.531 -45.902 C5   P83 7  
P83 C6   C6   C 0 1 Y N N 124.129 103.389 -46.744 124.129 103.389 -46.744 C6   P83 8  
P83 C7   C7   C 0 1 Y N N 124.401 102.095 -46.226 124.401 102.095 -46.226 C7   P83 9  
P83 C8   C8   C 0 1 Y N N 124.732 101.915 -44.855 124.732 101.915 -44.855 C8   P83 10 
P83 C8A  C8A  C 0 1 Y N N 124.783 103.070 -44.011 124.783 103.070 -44.011 C8A  P83 11 
P83 N9   N9   N 0 1 Y N N 125.073 103.208 -42.651 125.073 103.208 -42.651 N9   P83 12 
P83 C9A  C9A  C 0 1 Y N N 125.000 104.546 -42.262 125.000 104.546 -42.262 C9A  P83 13 
P83 C91  C91  C 0 1 N N N 125.418 102.086 -41.766 125.418 102.086 -41.766 C91  P83 14 
P83 C92  C92  C 0 1 N N N 126.935 101.929 -41.643 126.935 101.929 -41.643 C92  P83 15 
P83 C31  C31  C 0 1 N N N 124.609 108.895 -41.914 124.609 108.895 -41.914 C31  P83 16 
P83 N32  N32  N 0 1 N N N 123.231 109.301 -41.610 123.231 109.301 -41.610 N32  P83 17 
P83 C33  C33  C 0 1 N N N 123.140 110.751 -41.337 123.140 110.751 -41.337 C33  P83 18 
P83 H1   H1   H 0 1 N N N 125.464 104.620 -40.116 125.465 104.620 -40.116 H1   P83 19 
P83 H2   H2   H 0 1 N N N 125.222 107.120 -39.981 125.222 107.120 -39.981 H2   P83 20 
P83 H4   H4   H 0 1 N N N 124.256 107.306 -44.200 124.256 107.306 -44.200 H4   P83 21 
P83 H311 1H31 H 0 0 N N N 125.261 109.207 -41.085 125.261 109.207 -41.085 H311 P83 22 
P83 H312 2H31 H 0 0 N N N 124.910 109.375 -42.857 124.910 109.375 -42.857 H312 P83 23 
P83 H5   H5   H 0 1 N N N 123.979 105.512 -46.303 123.979 105.512 -46.304 H5   P83 24 
P83 H6   H6   H 0 1 N N N 123.878 103.506 -47.788 123.878 103.506 -47.788 H6   P83 25 
P83 H7   H7   H 0 1 N N N 124.356 101.238 -46.881 124.356 101.238 -46.881 H7   P83 26 
P83 H8   H8   H 0 1 N N N 124.940 100.931 -44.460 124.940 100.931 -44.460 H8   P83 27 
P83 H911 1H91 H 0 0 N N N 124.997 102.276 -40.768 124.996 102.276 -40.768 H911 P83 28 
P83 H912 2H91 H 0 0 N N N 125.003 101.161 -42.194 125.003 101.161 -42.194 H912 P83 29 
P83 H921 1H92 H 0 0 N N N 127.383 101.891 -42.647 127.383 101.891 -42.647 H921 P83 30 
P83 H922 2H92 H 0 0 N N N 127.348 102.785 -41.089 127.348 102.785 -41.089 H922 P83 31 
P83 H923 3H92 H 0 0 N N N 127.164 100.998 -41.104 127.164 100.998 -41.104 H923 P83 32 
P83 H32  H32  H 0 1 N N N 122.651 109.084 -42.395 122.651 109.084 -42.395 H32  P83 33 
P83 H331 1H33 H 0 0 N N N 123.117 110.919 -40.250 123.117 110.919 -40.250 H331 P83 34 
P83 H332 2H33 H 0 0 N N N 124.014 111.261 -41.769 124.014 111.261 -41.769 H332 P83 35 
P83 H333 3H33 H 0 0 N N N 122.221 111.152 -41.789 122.221 111.152 -41.789 H333 P83 36 
# 
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 
P83 C1  C2   SING Y N 1  
P83 C1  C9A  DOUB Y N 2  
P83 C2  C3   DOUB N N 3  
P83 C3  C4   SING Y N 4  
P83 C3  C31  SING N N 5  
P83 C4  C4A  DOUB Y N 6  
P83 C4A C4B  SING N N 7  
P83 C4A C9A  SING Y N 8  
P83 C4B C5   SING N N 9  
P83 C4B C8A  DOUB Y N 10 
P83 C5  C6   DOUB Y N 11 
P83 C6  C7   SING Y N 12 
P83 C7  C8   DOUB Y N 13 
P83 C8  C8A  SING Y N 14 
P83 C8A N9   SING N N 15 
P83 N9  C9A  SING Y N 16 
P83 N9  C91  SING N N 17 
P83 C91 C92  SING Y N 18 
P83 C31 N32  SING N N 19 
P83 N32 C33  SING Y N 20 
P83 C1  H1   SING N N 21 
P83 C2  H2   SING Y N 22 
P83 C4  H4   SING Y N 23 
P83 C31 H311 SING N N 24 
P83 C31 H312 SING N N 25 
P83 C5  H5   SING N N 26 
P83 C6  H6   SING N N 27 
P83 C7  H7   SING N N 28 
P83 C8  H8   SING N N 29 
P83 C91 H911 SING N N 30 
P83 C91 H912 SING N N 31 
P83 C92 H921 SING N N 32 
P83 C92 H922 SING N N 33 
P83 C92 H923 SING N N 34 
P83 N32 H32  SING N N 35 
P83 C33 H331 SING N N 36 
P83 C33 H332 SING N N 37 
P83 C33 H333 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 
P83 SMILES           ACDLabs              10.04 c1cccc3c1c2c(ccc(c2)CNC)n3CC                                                                   
P83 InChI            InChI                1.02b InChI=1/C16H18N2/c1-3-18-15-7-5-4-6-13(15)14-10-12(11-17-2)8-9-16(14)18/h4-10,17H,3,11H2,1-2H3 
P83 InChIKey         InChI                1.02b LBPNOEAFWYTTEB-UHFFFAOYAD                                                                      
P83 SMILES_CANONICAL CACTVS               3.341 CCn1c2ccccc2c3cc(CNC)ccc13                                                                     
P83 SMILES           CACTVS               3.341 CCn1c2ccccc2c3cc(CNC)ccc13                                                                     
P83 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCn1c2ccccc2c3c1ccc(c3)CNC                                                                     
P83 SMILES           "OpenEye OEToolkits" 1.5.0 CCn1c2ccccc2c3c1ccc(c3)CNC                                                                     
# 
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 
P83 "SYSTEMATIC NAME" ACDLabs              10.04 1-(9-ethyl-9H-carbazol-3-yl)-N-methylmethanamine 
P83 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(9-ethylcarbazol-3-yl)-N-methyl-methanamine    
# 
