data_DR8 # _chem_comp.id DR8 _chem_comp.name N,N,N-TRIMETHYLHEPTA-1,3,5-TRIYN-1-AMINIUM _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C10 H12 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2005-10-04 _chem_comp.pdbx_modified_date 2011-06-04 _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 146.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DR8 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2ASC _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 DR8 CAJ CAJ C 0 1 N N N 11.276 53.463 11.323 6.134 0.000 0.000 CAJ DR8 1 DR8 CAI CAI C 0 1 N N N 12.179 52.668 12.153 4.662 0.000 0.000 CAI DR8 2 DR8 CAH CAH C 0 1 N N N 12.934 51.934 12.886 3.488 0.000 0.000 CAH DR8 3 DR8 CAG CAG C 0 1 N N N 13.726 51.160 13.689 2.111 0.000 0.000 CAG DR8 4 DR8 CAF CAF C 0 1 N N N 14.387 50.504 14.359 0.937 0.000 0.000 CAF DR8 5 DR8 CAE CAE C 0 1 N N N 15.116 49.711 15.163 -0.440 0.000 0.000 CAE DR8 6 DR8 CAD CAD C 0 1 N N N 15.745 48.996 15.861 -1.614 0.000 0.000 CAD DR8 7 DR8 NAC NAC N 1 1 N N N 16.590 48.262 16.567 -3.044 0.000 0.000 NAC DR8 8 DR8 CAK CAK C 0 1 N N N 17.798 49.128 16.473 -3.534 0.013 -1.385 CAK DR8 9 DR8 CAA CAA C 0 1 N N N 16.199 48.010 17.974 -3.534 -1.206 0.681 CAA DR8 10 DR8 CAB CAB C 0 1 N N N 16.783 46.978 15.842 -3.534 1.193 0.704 CAB DR8 11 DR8 HAJ1 1HAJ H 0 0 N N N 11.041 52.908 10.403 6.497 -0.010 1.028 HAJ1 DR8 12 DR8 HAJ2 2HAJ H 0 0 N N N 11.760 54.416 11.064 6.497 -0.885 -0.522 HAJ2 DR8 13 DR8 HAJ3 3HAJ H 0 0 N N N 10.347 53.663 11.878 6.497 0.895 -0.505 HAJ3 DR8 14 DR8 HAK1 1HAK H 0 0 N N N 18.656 48.610 16.926 -3.170 -0.872 -1.907 HAK1 DR8 15 DR8 HAK2 2HAK H 0 0 N N N 17.615 50.072 17.007 -4.624 0.013 -1.385 HAK2 DR8 16 DR8 HAK3 3HAK H 0 0 N N N 18.015 49.342 15.416 -3.170 0.908 -1.890 HAK3 DR8 17 DR8 HAA1 1HAA H 0 0 N N N 15.644 47.062 18.036 -3.170 -1.216 1.709 HAA1 DR8 18 DR8 HAA2 2HAA H 0 0 N N N 15.562 48.833 18.330 -4.624 -1.206 0.681 HAA2 DR8 19 DR8 HAA3 3HAA H 0 0 N N N 17.101 47.948 18.600 -3.170 -2.091 0.159 HAA3 DR8 20 DR8 HAB1 1HAB H 0 0 N N N 15.940 46.305 16.057 -3.170 2.088 0.198 HAB1 DR8 21 DR8 HAB2 2HAB H 0 0 N N N 17.721 46.508 16.172 -4.624 1.193 0.704 HAB2 DR8 22 DR8 HAB3 3HAB H 0 0 N N N 16.831 47.171 14.760 -3.170 1.183 1.731 HAB3 DR8 23 # 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 DR8 CAJ CAI SING N N 1 DR8 CAJ HAJ1 SING N N 2 DR8 CAJ HAJ2 SING N N 3 DR8 CAJ HAJ3 SING N N 4 DR8 CAI CAH TRIP N N 5 DR8 CAH CAG SING N N 6 DR8 CAG CAF TRIP N N 7 DR8 CAF CAE SING N N 8 DR8 CAE CAD TRIP N N 9 DR8 CAD NAC SING N N 10 DR8 NAC CAK SING N N 11 DR8 NAC CAA SING N N 12 DR8 NAC CAB SING N N 13 DR8 CAK HAK1 SING N N 14 DR8 CAK HAK2 SING N N 15 DR8 CAK HAK3 SING N N 16 DR8 CAA HAA1 SING N N 17 DR8 CAA HAA2 SING N N 18 DR8 CAA HAA3 SING N N 19 DR8 CAB HAB1 SING N N 20 DR8 CAB HAB2 SING N N 21 DR8 CAB HAB3 SING N N 22 # 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 DR8 SMILES ACDLabs 10.04 "C(C#CC#C[N+](C)(C)C)#CC" DR8 SMILES_CANONICAL CACTVS 3.341 "CC#CC#CC#C[N+](C)(C)C" DR8 SMILES CACTVS 3.341 "CC#CC#CC#C[N+](C)(C)C" DR8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC#CC#CC#C[N+](C)(C)C" DR8 SMILES "OpenEye OEToolkits" 1.5.0 "CC#CC#CC#C[N+](C)(C)C" DR8 InChI InChI 1.03 "InChI=1S/C10H12N/c1-5-6-7-8-9-10-11(2,3)4/h1-4H3/q+1" DR8 InChIKey InChI 1.03 AKYJILYZPCHMQA-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 DR8 "SYSTEMATIC NAME" ACDLabs 10.04 N,N,N-trimethylhepta-1,3,5-triyn-1-aminium DR8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 hepta-1,3,5-triynyl-trimethyl-azanium # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DR8 "Create component" 2005-10-04 RCSB DR8 "Modify descriptor" 2011-06-04 RCSB #