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 2011-06-04 _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 Y 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 Y N 7 P83 C4A C9A SING Y N 8 P83 C4B C5 SING Y 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 Y N 15 P83 N9 C9A SING Y N 16 P83 N9 C91 SING N N 17 P83 C91 C92 SING N N 18 P83 C31 N32 SING N N 19 P83 N32 C33 SING N N 20 P83 C1 H1 SING N N 21 P83 C2 H2 SING N N 22 P83 C4 H4 SING N 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 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" P83 InChI InChI 1.03 "InChI=1S/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 1.03 LBPNOEAFWYTTEB-UHFFFAOYSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P83 "Create component" 2008-05-26 EBI P83 "Modify aromatic_flag" 2011-06-04 RCSB P83 "Modify descriptor" 2011-06-04 RCSB #