data_XA7 # _chem_comp.id XA7 _chem_comp.name "TETRAHEXYL AMMONNIUM" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C24 H52 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2014-07-29 _chem_comp.pdbx_modified_date 2014-08-22 _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 354.676 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XA7 _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 4UUJ _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 XA7 CAS CAS C 0 1 N N N 5.313 -5.016 -45.743 -0.007 7.446 0.035 CAS XA7 1 XA7 CAR CAR C 0 1 N N N 4.795 -3.594 -45.629 -0.006 6.196 -0.848 CAR XA7 2 XA7 CAQ CAQ C 0 1 N N N 3.277 -3.566 -45.487 -0.005 4.947 0.035 CAQ XA7 3 XA7 CAP CAP C 0 1 N N N 2.733 -2.163 -45.733 -0.004 3.698 -0.848 CAP XA7 4 XA7 CAO CAO C 0 1 N N N 1.217 -2.123 -45.575 -0.002 2.449 0.035 CAO XA7 5 XA7 CAN CAN C 0 1 N N N 0.775 -0.938 -44.724 -0.001 1.199 -0.848 CAN XA7 6 XA7 NAM NAM N 1 1 N N N -0.002 0.000 -45.549 -0.000 0.000 0.000 NAM XA7 7 XA7 CAT CAT C 0 1 N N N 0.931 0.772 -46.373 0.001 -1.199 -0.848 CAT XA7 8 XA7 CAU CAU C 0 1 N N N 1.872 1.526 -45.442 0.002 -2.449 0.035 CAU XA7 9 XA7 CAV CAV C 0 1 N N N 2.868 2.360 -46.234 0.004 -3.698 -0.848 CAV XA7 10 XA7 CAW CAW C 0 1 N N N 2.653 3.844 -45.979 0.005 -4.947 0.035 CAW XA7 11 XA7 CAX CAX C 0 1 N N N 3.749 4.384 -45.073 0.006 -6.196 -0.848 CAX XA7 12 XA7 CAY CAY C 0 1 N N N 4.925 4.935 -45.853 0.007 -7.446 0.035 CAY XA7 13 XA7 CAL CAL C 0 1 N N N -0.943 -0.762 -46.375 1.199 0.001 0.848 CAL XA7 14 XA7 CAK CAK C 0 1 N N N -1.883 -1.518 -45.445 2.449 0.002 -0.035 CAK XA7 15 XA7 CAJ CAJ C 0 1 N N N -2.872 -2.359 -46.238 3.698 0.004 0.848 CAJ XA7 16 XA7 CAI CAI C 0 1 N N N -2.650 -3.841 -45.981 4.947 0.005 -0.035 CAI XA7 17 XA7 CAH CAH C 0 1 N N N -3.743 -4.385 -45.073 6.196 0.006 0.848 CAH XA7 18 XA7 CAG CAG C 0 1 N N N -4.921 -4.934 -45.852 7.446 0.007 -0.035 CAG XA7 19 XA7 CAF CAF C 0 1 N N N -0.774 0.929 -44.710 -1.199 -0.001 0.848 CAF XA7 20 XA7 CAA CAA C 0 1 N N N -1.214 2.126 -45.546 -2.449 -0.002 -0.035 CAA XA7 21 XA7 CAB CAB C 0 1 N N N -2.729 2.164 -45.715 -3.698 -0.004 0.848 CAB XA7 22 XA7 CAC CAC C 0 1 N N N -3.276 3.568 -45.477 -4.947 -0.005 -0.035 CAC XA7 23 XA7 CAD CAD C 0 1 N N N -4.794 3.593 -45.626 -6.196 -0.006 0.848 CAD XA7 24 XA7 CAE CAE C 0 1 N N N -5.314 5.014 -45.741 -7.446 -0.007 -0.035 CAE XA7 25 XA7 HAS1 HAS1 H 0 0 N N N 6.408 -5.001 -45.844 -0.008 8.336 -0.594 HAS1 XA7 26 XA7 HAS2 HAS2 H 0 0 N N N 5.036 -5.581 -44.841 -0.897 7.445 0.664 HAS2 XA7 27 XA7 HAS3 HAS3 H 0 0 N N N 4.870 -5.498 -46.627 0.883 7.446 0.664 HAS3 XA7 28 XA7 HAR1 HAR1 H 0 0 N N N 5.246 -3.118 -44.746 -0.896 6.195 -1.477 HAR1 XA7 29 XA7 HAR2 HAR2 H 0 0 N N N 5.081 -3.035 -46.533 0.884 6.197 -1.477 HAR2 XA7 30 XA7 HAQ1 HAQ1 H 0 0 N N N 2.834 -4.257 -46.219 0.885 4.948 0.664 HAQ1 XA7 31 XA7 HAQ2 HAQ2 H 0 0 N N N 3.005 -3.885 -44.470 -0.895 4.946 0.664 HAQ2 XA7 32 XA7 HAP1 HAP1 H 0 0 N N N 3.187 -1.470 -45.009 -0.894 3.697 -1.477 HAP1 XA7 33 XA7 HAP2 HAP2 H 0 0 N N N 2.996 -1.851 -46.755 0.886 3.699 -1.477 HAP2 XA7 34 XA7 HAO1 HAO1 H 0 0 N N N 0.756 -2.040 -46.570 0.888 2.450 0.664 HAO1 XA7 35 XA7 HAO2 HAO2 H 0 0 N N N 0.883 -3.054 -45.093 -0.892 2.448 0.664 HAO2 XA7 36 XA7 HAN1 HAN1 H 0 0 N N N 0.151 -1.297 -43.892 -0.891 1.199 -1.477 HAN1 XA7 37 XA7 HAN2 HAN2 H 0 0 N N N 1.661 -0.425 -44.323 0.889 1.200 -1.477 HAN2 XA7 38 XA7 HAT1 HAT1 H 0 0 N N N 1.509 0.093 -47.017 -0.889 -1.200 -1.477 HAT1 XA7 39 XA7 HAT2 HAT2 H 0 0 N N N 0.374 1.486 -46.998 0.891 -1.199 -1.477 HAT2 XA7 40 XA7 HAL1 HAL1 H 0 0 N N N -1.521 -0.076 -47.012 1.199 0.891 1.477 HAL1 XA7 41 XA7 HAL2 HAL2 H 0 0 N N N -0.392 -1.474 -47.008 1.200 -0.889 1.477 HAL2 XA7 42 XA7 HAF1 HAF1 H 0 0 N N N -1.661 0.413 -44.313 -1.199 -0.891 1.477 HAF1 XA7 43 XA7 HAF2 HAF2 H 0 0 N N N -0.147 1.276 -43.875 -1.200 0.889 1.477 HAF2 XA7 44 XA7 HAU1 HAU1 H 0 0 N N N 1.281 2.190 -44.794 0.892 -2.448 0.664 HAU1 XA7 45 XA7 HAU2 HAU2 H 0 0 N N N 2.421 0.802 -44.822 -0.888 -2.450 0.664 HAU2 XA7 46 XA7 HAV1 HAV1 H 0 0 N N N 3.889 2.086 -45.931 -0.886 -3.699 -1.477 HAV1 XA7 47 XA7 HAV2 HAV2 H 0 0 N N N 2.737 2.156 -47.307 0.894 -3.697 -1.477 HAV2 XA7 48 XA7 HAW1 HAW1 H 0 0 N N N 2.674 4.384 -46.937 0.895 -4.946 0.664 HAW1 XA7 49 XA7 HAW2 HAW2 H 0 0 N N N 1.676 3.992 -45.496 -0.885 -4.948 0.664 HAW2 XA7 50 XA7 HAX1 HAX1 H 0 0 N N N 3.329 5.189 -44.452 -0.884 -6.197 -1.477 HAX1 XA7 51 XA7 HAX2 HAX2 H 0 0 N N N 4.105 3.569 -44.426 0.896 -6.195 -1.477 HAX2 XA7 52 XA7 HAY1 HAY1 H 0 0 N N N 5.686 5.311 -45.153 0.008 -8.336 -0.594 HAY1 XA7 53 XA7 HAY2 HAY2 H 0 0 N N N 5.360 4.137 -46.473 0.897 -7.445 0.664 HAY2 XA7 54 XA7 HAY3 HAY3 H 0 0 N N N 4.583 5.757 -46.499 -0.883 -7.446 0.664 HAY3 XA7 55 XA7 HAK1 HAK1 H 0 0 N N N -1.291 -2.177 -44.793 2.450 -0.888 -0.664 HAK1 XA7 56 XA7 HAK2 HAK2 H 0 0 N N N -2.438 -0.795 -44.829 2.448 0.892 -0.664 HAK2 XA7 57 XA7 HAJ1 HAJ1 H 0 0 N N N -3.896 -2.090 -45.938 3.697 0.894 1.477 HAJ1 XA7 58 XA7 HAJ2 HAJ2 H 0 0 N N N -2.739 -2.155 -47.311 3.699 -0.886 1.477 HAJ2 XA7 59 XA7 HAI1 HAI1 H 0 0 N N N -2.669 -4.383 -46.938 4.948 -0.885 -0.664 HAI1 XA7 60 XA7 HAI2 HAI2 H 0 0 N N N -1.672 -3.984 -45.498 4.946 0.895 -0.664 HAI2 XA7 61 XA7 HAH1 HAH1 H 0 0 N N N -3.321 -5.192 -44.456 6.195 0.896 1.477 HAH1 XA7 62 XA7 HAH2 HAH2 H 0 0 N N N -4.098 -3.573 -44.422 6.197 -0.884 1.477 HAH2 XA7 63 XA7 HAG1 HAG1 H 0 0 N N N -5.680 -5.313 -45.152 8.336 0.008 0.594 HAG1 XA7 64 XA7 HAG2 HAG2 H 0 0 N N N -5.358 -4.134 -46.468 7.446 -0.883 -0.664 HAG2 XA7 65 XA7 HAG3 HAG3 H 0 0 N N N -4.581 -5.753 -46.502 7.445 0.897 -0.664 HAG3 XA7 66 XA7 HAA1 HAA1 H 0 0 N N N -0.887 3.050 -45.047 -2.450 0.888 -0.665 HAA1 XA7 67 XA7 HAA2 HAA2 H 0 0 N N N -0.745 2.060 -46.539 -2.448 -0.892 -0.665 HAA2 XA7 68 XA7 HAB1 HAB1 H 0 0 N N N -2.984 1.848 -46.737 -3.697 -0.894 1.477 HAB1 XA7 69 XA7 HAB2 HAB2 H 0 0 N N N -3.188 1.473 -44.993 -3.699 0.886 1.477 HAB2 XA7 70 XA7 HAC1 HAC1 H 0 0 N N N -3.009 3.891 -44.460 -4.948 0.885 -0.665 HAC1 XA7 71 XA7 HAC2 HAC2 H 0 0 N N N -2.831 4.257 -46.210 -4.946 -0.895 -0.665 HAC2 XA7 72 XA7 HAD1 HAD1 H 0 0 N N N -5.074 3.035 -46.531 -6.195 -0.896 1.477 HAD1 XA7 73 XA7 HAD2 HAD2 H 0 0 N N N -5.248 3.115 -44.745 -6.197 0.884 1.477 HAD2 XA7 74 XA7 HAE1 HAE1 H 0 0 N N N -6.409 4.997 -45.847 -7.446 0.883 -0.665 HAE1 XA7 75 XA7 HAE2 HAE2 H 0 0 N N N -5.042 5.578 -44.837 -7.445 -0.897 -0.665 HAE2 XA7 76 XA7 HAE3 HAE3 H 0 0 N N N -4.868 5.497 -46.623 -8.336 -0.008 0.594 HAE3 XA7 77 # 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 XA7 CAS CAR SING N N 1 XA7 CAR CAQ SING N N 2 XA7 CAQ CAP SING N N 3 XA7 CAP CAO SING N N 4 XA7 CAO CAN SING N N 5 XA7 CAN NAM SING N N 6 XA7 NAM CAT SING N N 7 XA7 NAM CAL SING N N 8 XA7 NAM CAF SING N N 9 XA7 CAT CAU SING N N 10 XA7 CAU CAV SING N N 11 XA7 CAV CAW SING N N 12 XA7 CAW CAX SING N N 13 XA7 CAX CAY SING N N 14 XA7 CAL CAK SING N N 15 XA7 CAK CAJ SING N N 16 XA7 CAJ CAI SING N N 17 XA7 CAI CAH SING N N 18 XA7 CAH CAG SING N N 19 XA7 CAF CAA SING N N 20 XA7 CAA CAB SING N N 21 XA7 CAB CAC SING N N 22 XA7 CAC CAD SING N N 23 XA7 CAD CAE SING N N 24 XA7 CAS HAS1 SING N N 25 XA7 CAS HAS2 SING N N 26 XA7 CAS HAS3 SING N N 27 XA7 CAR HAR1 SING N N 28 XA7 CAR HAR2 SING N N 29 XA7 CAQ HAQ1 SING N N 30 XA7 CAQ HAQ2 SING N N 31 XA7 CAP HAP1 SING N N 32 XA7 CAP HAP2 SING N N 33 XA7 CAO HAO1 SING N N 34 XA7 CAO HAO2 SING N N 35 XA7 CAN HAN1 SING N N 36 XA7 CAN HAN2 SING N N 37 XA7 CAT HAT1 SING N N 38 XA7 CAT HAT2 SING N N 39 XA7 CAL HAL1 SING N N 40 XA7 CAL HAL2 SING N N 41 XA7 CAF HAF1 SING N N 42 XA7 CAF HAF2 SING N N 43 XA7 CAU HAU1 SING N N 44 XA7 CAU HAU2 SING N N 45 XA7 CAV HAV1 SING N N 46 XA7 CAV HAV2 SING N N 47 XA7 CAW HAW1 SING N N 48 XA7 CAW HAW2 SING N N 49 XA7 CAX HAX1 SING N N 50 XA7 CAX HAX2 SING N N 51 XA7 CAY HAY1 SING N N 52 XA7 CAY HAY2 SING N N 53 XA7 CAY HAY3 SING N N 54 XA7 CAK HAK1 SING N N 55 XA7 CAK HAK2 SING N N 56 XA7 CAJ HAJ1 SING N N 57 XA7 CAJ HAJ2 SING N N 58 XA7 CAI HAI1 SING N N 59 XA7 CAI HAI2 SING N N 60 XA7 CAH HAH1 SING N N 61 XA7 CAH HAH2 SING N N 62 XA7 CAG HAG1 SING N N 63 XA7 CAG HAG2 SING N N 64 XA7 CAG HAG3 SING N N 65 XA7 CAA HAA1 SING N N 66 XA7 CAA HAA2 SING N N 67 XA7 CAB HAB1 SING N N 68 XA7 CAB HAB2 SING N N 69 XA7 CAC HAC1 SING N N 70 XA7 CAC HAC2 SING N N 71 XA7 CAD HAD1 SING N N 72 XA7 CAD HAD2 SING N N 73 XA7 CAE HAE1 SING N N 74 XA7 CAE HAE2 SING N N 75 XA7 CAE HAE3 SING N N 76 # 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 XA7 SMILES ACDLabs 12.01 "C(C[N+](CCCCCC)(CCCCCC)CCCCCC)CCCC" XA7 InChI InChI 1.03 "InChI=1S/C24H52N/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3/q+1" XA7 InChIKey InChI 1.03 DTIFFPXSSXFQCJ-UHFFFAOYSA-N XA7 SMILES_CANONICAL CACTVS 3.385 "CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC" XA7 SMILES CACTVS 3.385 "CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC" XA7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC" XA7 SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC" # 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 XA7 "SYSTEMATIC NAME" ACDLabs 12.01 N,N,N-trihexylhexan-1-aminium XA7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 tetrahexylazanium # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XA7 "Create component" 2014-07-29 EBI XA7 "Initial release" 2014-08-27 RCSB #