data_RNE # _chem_comp.id RNE _chem_comp.name "(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H31 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-05 _chem_comp.pdbx_modified_date 2016-02-26 _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 285.467 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RNE _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 5HA1 _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 RNE NAA N1 N 0 1 N N N -1.594 -1.571 4.244 8.298 1.212 0.090 NAA RNE 1 RNE CAB C1 C 0 1 N N N -1.845 -0.329 5.050 7.579 0.006 -0.343 CAB RNE 2 RNE CAC C2 C 0 1 N N N -1.316 -0.632 6.463 6.196 0.385 -0.805 CAC RNE 3 RNE CAD C3 C 0 1 N N N -0.453 0.069 7.220 5.125 -0.173 -0.235 CAD RNE 4 RNE CAG C4 C 0 1 N N N -0.077 -0.649 8.535 3.785 0.293 -0.585 CAG RNE 5 RNE CAF C5 C 0 1 N N N 1.117 -0.429 9.156 2.697 -0.273 -0.005 CAF RNE 6 RNE CAE C6 C 0 1 N N N 1.434 -1.308 10.365 1.405 0.176 -0.342 CAE RNE 7 RNE CAH C7 C 0 1 N N N 2.537 -1.177 11.136 0.314 -0.392 0.239 CAH RNE 8 RNE CAI C8 C 0 1 N N N 2.645 -2.198 12.259 -0.978 0.058 -0.098 CAI RNE 9 RNE CAJ C9 C 0 1 N N N 3.672 -2.192 13.125 -2.066 -0.509 0.481 CAJ RNE 10 RNE CAK C10 C 0 1 N N N 3.769 -3.193 14.321 -3.398 0.036 0.224 CAK RNE 11 RNE CAL C11 C 0 1 N N N 4.516 -2.811 15.363 -3.614 1.310 0.498 CAL RNE 12 RNE CAM C12 C 0 1 N N N 4.636 -3.593 16.677 -4.934 1.994 0.291 CAM RNE 13 RNE CAN C13 C 0 1 N N N 3.639 -4.741 16.725 -5.816 1.165 -0.644 CAN RNE 14 RNE CAO C14 C 0 1 N N N 3.504 -5.443 15.419 -5.835 -0.283 -0.139 CAO RNE 15 RNE CAP C15 C 0 1 N N N 2.976 -4.526 14.344 -4.441 -0.883 -0.342 CAP RNE 16 RNE CAQ C16 C 0 1 N N N 3.108 -5.306 13.042 -4.368 -2.235 0.372 CAQ RNE 17 RNE CAR C17 C 0 1 N N N 1.488 -4.293 14.610 -4.183 -1.085 -1.837 CAR RNE 18 RNE CAS C18 C 0 1 N N N 5.330 -1.529 15.338 -2.470 2.122 1.048 CAS RNE 19 RNE CAT C19 C 0 1 N N N 3.541 -0.045 10.993 0.488 -1.502 1.243 CAT RNE 20 RNE CAU C20 C 0 1 N N N 0.251 1.366 6.810 5.299 -1.283 0.770 CAU RNE 21 RNE HAA2 H1 H 0 0 N N N -1.920 -1.433 3.309 9.230 0.984 0.405 HAA2 RNE 22 RNE HAA1 H2 H 0 0 N N N -0.613 -1.767 4.230 8.324 1.901 -0.647 HAA1 RNE 23 RNE HAB2 H4 H 0 0 N N N -1.306 0.526 4.614 8.120 -0.465 -1.164 HAB2 RNE 24 RNE HAB1 H5 H 0 0 N N N -2.921 -0.105 5.084 7.505 -0.692 0.491 HAB1 RNE 25 RNE HAC1 H6 H 0 0 N N N -1.692 -1.539 6.912 6.071 1.107 -1.598 HAC1 RNE 26 RNE HAG1 H7 H 0 0 N N N -0.778 -1.343 8.974 3.660 1.089 -1.304 HAG1 RNE 27 RNE HAF1 H8 H 0 0 N N N 1.804 0.329 8.810 2.822 -1.069 0.715 HAF1 RNE 28 RNE HAE1 H9 H 0 0 N N N 0.730 -2.086 10.621 1.280 0.972 -1.062 HAE1 RNE 29 RNE HAI1 H10 H 0 0 N N N 1.875 -2.948 12.363 -1.103 0.853 -0.818 HAI1 RNE 30 RNE HAJ1 H11 H 0 0 N N N 4.461 -1.467 12.989 -1.948 -1.362 1.133 HAJ1 RNE 31 RNE HAM2 H12 H 0 0 N N N 5.655 -3.999 16.762 -5.435 2.110 1.252 HAM2 RNE 32 RNE HAM1 H13 H 0 0 N N N 4.441 -2.913 17.519 -4.766 2.978 -0.148 HAM1 RNE 33 RNE HAN1 H14 H 0 0 N N N 2.656 -4.341 17.012 -6.830 1.567 -0.642 HAN1 RNE 34 RNE HAN2 H15 H 0 0 N N N 3.974 -5.466 17.481 -5.411 1.198 -1.655 HAN2 RNE 35 RNE HAO1 H16 H 0 0 N N N 2.810 -6.288 15.539 -6.094 -0.298 0.919 HAO1 RNE 36 RNE HAO2 H17 H 0 0 N N N 4.491 -5.819 15.113 -6.569 -0.858 -0.704 HAO2 RNE 37 RNE HAQ3 H18 H 0 0 N N N 2.529 -6.238 13.112 -4.596 -2.099 1.429 HAQ3 RNE 38 RNE HAQ1 H19 H 0 0 N N N 2.724 -4.698 12.210 -5.091 -2.919 -0.071 HAQ1 RNE 39 RNE HAQ2 H20 H 0 0 N N N 4.167 -5.545 12.864 -3.365 -2.648 0.266 HAQ2 RNE 40 RNE HAR1 H21 H 0 0 N N N 1.366 -3.730 15.547 -3.195 -1.524 -1.979 HAR1 RNE 41 RNE HAR2 H22 H 0 0 N N N 1.052 -3.719 13.779 -4.939 -1.752 -2.250 HAR2 RNE 42 RNE HAR3 H23 H 0 0 N N N 0.975 -5.262 14.695 -4.229 -0.123 -2.347 HAR3 RNE 43 RNE HAS3 H24 H 0 0 N N N 5.863 -1.414 16.293 -1.861 2.496 0.226 HAS3 RNE 44 RNE HAS1 H25 H 0 0 N N N 6.058 -1.573 14.515 -2.864 2.963 1.620 HAS1 RNE 45 RNE HAS2 H26 H 0 0 N N N 4.658 -0.671 15.188 -1.859 1.496 1.698 HAS2 RNE 46 RNE HAT2 H27 H 0 0 N N N 4.343 -0.169 11.736 0.573 -1.077 2.243 HAT2 RNE 47 RNE HAT3 H28 H 0 0 N N N 3.973 -0.064 9.981 -0.375 -2.166 1.203 HAT3 RNE 48 RNE HAT1 H29 H 0 0 N N N 3.034 0.917 11.158 1.391 -2.065 1.010 HAT1 RNE 49 RNE HAU3 H30 H 0 0 N N N 0.896 1.709 7.632 5.470 -0.855 1.758 HAU3 RNE 50 RNE HAU1 H31 H 0 0 N N N 0.864 1.183 5.915 4.399 -1.898 0.791 HAU1 RNE 51 RNE HAU2 H32 H 0 0 N N N -0.501 2.137 6.588 6.153 -1.898 0.487 HAU2 RNE 52 # 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 RNE NAA CAB SING N N 1 RNE CAB CAC SING N N 2 RNE CAC CAD DOUB N E 3 RNE CAU CAD SING N N 4 RNE CAD CAG SING N N 5 RNE CAG CAF DOUB N E 6 RNE CAF CAE SING N N 7 RNE CAE CAH DOUB N E 8 RNE CAT CAH SING N N 9 RNE CAH CAI SING N N 10 RNE CAI CAJ DOUB N E 11 RNE CAQ CAP SING N N 12 RNE CAJ CAK SING N N 13 RNE CAK CAP SING N N 14 RNE CAK CAL DOUB N N 15 RNE CAP CAR SING N N 16 RNE CAP CAO SING N N 17 RNE CAS CAL SING N N 18 RNE CAL CAM SING N N 19 RNE CAO CAN SING N N 20 RNE CAM CAN SING N N 21 RNE NAA HAA2 SING N N 22 RNE NAA HAA1 SING N N 23 RNE CAB HAB2 SING N N 24 RNE CAB HAB1 SING N N 25 RNE CAC HAC1 SING N N 26 RNE CAG HAG1 SING N N 27 RNE CAF HAF1 SING N N 28 RNE CAE HAE1 SING N N 29 RNE CAI HAI1 SING N N 30 RNE CAJ HAJ1 SING N N 31 RNE CAM HAM2 SING N N 32 RNE CAM HAM1 SING N N 33 RNE CAN HAN1 SING N N 34 RNE CAN HAN2 SING N N 35 RNE CAO HAO1 SING N N 36 RNE CAO HAO2 SING N N 37 RNE CAQ HAQ3 SING N N 38 RNE CAQ HAQ1 SING N N 39 RNE CAQ HAQ2 SING N N 40 RNE CAR HAR1 SING N N 41 RNE CAR HAR2 SING N N 42 RNE CAR HAR3 SING N N 43 RNE CAS HAS3 SING N N 44 RNE CAS HAS1 SING N N 45 RNE CAS HAS2 SING N N 46 RNE CAT HAT2 SING N N 47 RNE CAT HAT3 SING N N 48 RNE CAT HAT1 SING N N 49 RNE CAU HAU3 SING N N 50 RNE CAU HAU1 SING N N 51 RNE CAU HAU2 SING N N 52 # 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 RNE InChI InChI 1.03 "InChI=1S/C20H31N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13H,7,10,14-15,21H2,1-5H3/b9-6+,12-11+,16-8+,17-13+" RNE InChIKey InChI 1.03 ILYSIVSSNXQZQG-OVSJKPMPSA-N RNE SMILES_CANONICAL CACTVS 3.385 "CC(=C/CN)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C" RNE SMILES CACTVS 3.385 "CC(=CCN)C=CC=C(C)C=CC1=C(C)CCCC1(C)C" RNE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CN)/C)/C" RNE SMILES "OpenEye OEToolkits" 2.0.4 "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCN)C)C" # 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 RNE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RNE "Create component" 2016-01-05 RCSB RNE "Initial release" 2016-03-02 RCSB #