data_3RX # _chem_comp.id 3RX _chem_comp.name "N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H38 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-11 _chem_comp.pdbx_modified_date 2012-04-20 _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 330.551 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3RX _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 3RX1 _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 3RX CAA CAA C 0 1 N N N 4.036 -29.911 8.419 -6.002 2.671 0.508 CAA 3RX 1 3RX CAB CAB C 0 1 N N N 2.580 -28.781 6.586 -8.576 2.587 0.079 CAB 3RX 2 3RX CAC CAC C 0 1 N N N -1.194 -25.942 9.292 -3.986 -2.621 -1.408 CAC 3RX 3 3RX CAD CAD C 0 1 N N N 1.667 -29.126 8.749 -7.092 0.743 -0.519 CAD 3RX 4 3RX CAE CAE C 0 1 N N N -2.876 -27.861 9.193 -3.401 -1.674 0.765 CAE 3RX 5 3RX CAF CAF C 0 1 N N N 0.548 -28.505 8.264 -5.723 0.136 -0.692 CAF 3RX 6 3RX CAG CAG C 0 1 N N N -4.092 -27.209 9.223 -1.997 -2.175 0.541 CAG 3RX 7 3RX CAH CAH C 0 1 N N N -6.329 -27.883 9.895 0.336 -1.525 0.530 CAH 3RX 8 3RX CAI CAI C 0 1 N N N -6.972 -29.241 10.149 1.295 -0.353 0.747 CAI 3RX 9 3RX CAJ CAJ C 0 1 N N N -0.535 -28.540 9.280 -5.677 -1.225 0.007 CAJ 3RX 10 3RX CAK CAK C 0 1 N N N -12.536 -28.106 11.835 6.625 0.758 -1.076 CAK 3RX 11 3RX CAL CAL C 0 1 N N N -10.770 -29.218 13.156 4.751 2.244 -0.352 CAL 3RX 12 3RX CAM CAM C 0 1 N N N -11.234 -29.957 10.889 4.269 0.180 -1.676 CAM 3RX 13 3RX CAN CAN C 0 1 N N N -10.452 -26.911 12.341 5.983 0.874 1.336 CAN 3RX 14 3RX CAO CAO C 0 1 N N N -10.837 -27.729 10.039 5.501 -1.190 0.012 CAO 3RX 15 3RX NAP NAP N 0 1 N N N -4.900 -27.969 10.181 -1.046 -1.073 0.741 NAP 3RX 16 3RX NAQ NAQ N 0 1 N N N -8.447 -29.133 10.139 2.676 -0.806 0.536 NAQ 3RX 17 3RX CAR CAR C 0 1 N N N 2.744 -29.302 7.958 -7.217 1.940 -0.003 CAR 3RX 18 3RX CAS CAS C 0 1 N N N -1.559 -27.417 9.225 -4.309 -1.832 -0.165 CAS 3RX 19 3RX CAT CAT C 0 1 N N N -11.456 -27.905 12.868 6.117 1.674 0.039 CAT 3RX 20 3RX CAU CAU C 0 1 N N N -11.897 -28.660 10.577 5.635 -0.389 -1.285 CAU 3RX 21 3RX CAV CAV C 0 1 N N N -10.111 -29.692 11.884 3.761 1.097 -0.561 CAV 3RX 22 3RX CAW CAW C 0 1 N N N -9.797 -27.445 11.091 4.992 -0.274 1.127 CAW 3RX 23 3RX CAX CAX C 0 1 N N N -9.079 -28.701 11.387 3.627 0.296 0.736 CAX 3RX 24 3RX HAA HAA H 0 1 N N N 3.938 -30.231 9.467 -6.304 3.635 0.917 HAA 3RX 25 3RX HAAA HAAA H 0 0 N N N 4.275 -30.782 7.791 -5.524 2.079 1.288 HAAA 3RX 26 3RX HAAB HAAB H 0 0 N N N 4.842 -29.167 8.337 -5.301 2.828 -0.312 HAAB 3RX 27 3RX HAB HAB H 0 1 N N N 1.562 -28.383 6.464 -8.482 3.573 0.534 HAB 3RX 28 3RX HABA HABA H 0 0 N N N 3.311 -27.979 6.409 -8.992 2.688 -0.923 HABA 3RX 29 3RX HABB HABB H 0 0 N N N 2.745 -29.594 5.863 -9.236 1.969 0.687 HABB 3RX 30 3RX HAC HAC H 0 1 N N N -0.099 -25.835 9.307 -3.627 -3.611 -1.127 HAC 3RX 31 3RX HACA HACA H 0 0 N N N -1.601 -25.423 8.411 -4.883 -2.719 -2.020 HACA 3RX 32 3RX HACB HACB H 0 0 N N N -1.618 -25.501 10.206 -3.214 -2.102 -1.977 HACB 3RX 33 3RX HAD HAD H 0 1 N N N 1.687 -29.477 9.770 -7.970 0.191 -0.821 HAD 3RX 34 3RX HAE HAE H 0 1 N N N -2.966 -28.936 9.132 -3.657 -1.184 1.693 HAE 3RX 35 3RX HAF HAF H 0 1 N N N 0.788 -27.458 8.025 -5.515 0.006 -1.753 HAF 3RX 36 3RX HAFA HAFA H 0 0 N N N 0.210 -29.024 7.355 -4.976 0.795 -0.252 HAFA 3RX 37 3RX HAG HAG H 0 1 N N N -3.973 -26.165 9.547 -1.780 -2.975 1.247 HAG 3RX 38 3RX HAGA HAGA H 0 0 N N N -4.561 -27.201 8.228 -1.905 -2.554 -0.477 HAGA 3RX 39 3RX HAH HAH H 0 1 N N N -6.478 -27.595 8.844 0.444 -1.900 -0.488 HAH 3RX 40 3RX HAHA HAHA H 0 0 N N N -6.791 -27.128 10.548 0.569 -2.322 1.237 HAHA 3RX 41 3RX HAI HAI H 0 1 N N N -6.658 -29.940 9.360 1.061 0.443 0.040 HAI 3RX 42 3RX HAIA HAIA H 0 0 N N N -6.646 -29.614 11.131 1.186 0.021 1.765 HAIA 3RX 43 3RX HAJ HAJ H 0 1 N N N -1.081 -29.484 9.139 -5.886 -1.095 1.069 HAJ 3RX 44 3RX HAJA HAJA H 0 0 N N N -0.054 -28.492 10.268 -6.426 -1.884 -0.433 HAJA 3RX 45 3RX HAK HAK H 0 1 N N N -13.024 -27.145 11.614 6.720 1.328 -2.000 HAK 3RX 46 3RX HAKA HAKA H 0 0 N N N -13.288 -28.813 12.214 7.598 0.352 -0.798 HAKA 3RX 47 3RX HAL HAL H 0 1 N N N -11.508 -29.960 13.495 4.389 2.897 0.442 HAL 3RX 48 3RX HALA HALA H 0 0 N N N -10.013 -29.081 13.942 4.847 2.814 -1.276 HALA 3RX 49 3RX HAM HAM H 0 1 N N N -11.964 -30.655 11.326 4.365 0.751 -2.599 HAM 3RX 50 3RX HAMA HAMA H 0 0 N N N -10.822 -30.397 9.969 3.564 -0.637 -1.824 HAMA 3RX 51 3RX HAN HAN H 0 1 N N N -9.682 -26.734 13.106 6.956 0.468 1.614 HAN 3RX 52 3RX HANA HANA H 0 0 N N N -10.966 -25.967 12.106 5.621 1.526 2.130 HANA 3RX 53 3RX HAO HAO H 0 1 N N N -10.352 -28.199 9.171 4.795 -2.007 -0.137 HAO 3RX 54 3RX HAOA HAOA H 0 0 N N N -11.309 -26.783 9.735 6.473 -1.596 0.290 HAOA 3RX 55 3RX HNAP HNAP H 0 0 N N N -4.625 -28.929 10.137 -1.266 -0.292 0.142 HNAP 3RX 56 3RX HNAQ HNAQ H 0 0 N N N -8.690 -28.463 9.437 2.897 -1.587 1.135 HNAQ 3RX 57 3RX HAT HAT H 0 1 N N N -11.902 -27.525 13.799 6.822 2.492 0.187 HAT 3RX 58 3RX HAU HAU H 0 1 N N N -12.693 -28.782 9.828 5.997 -1.042 -2.079 HAU 3RX 59 3RX HAV HAV H 0 1 N N N -9.538 -30.617 12.045 2.788 1.502 -0.839 HAV 3RX 60 3RX HAW HAW H 0 1 N N N -9.090 -26.686 10.725 4.897 -0.844 2.051 HAW 3RX 61 3RX HAX HAX H 0 1 N N N -8.299 -28.596 12.155 3.265 0.949 1.531 HAX 3RX 62 # 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 3RX CAR CAA SING N N 1 3RX CAA HAA SING N N 2 3RX CAA HAAA SING N N 3 3RX CAA HAAB SING N N 4 3RX CAB CAR SING N N 5 3RX CAB HAB SING N N 6 3RX CAB HABA SING N N 7 3RX CAB HABB SING N N 8 3RX CAS CAC SING N N 9 3RX CAC HAC SING N N 10 3RX CAC HACA SING N N 11 3RX CAC HACB SING N N 12 3RX CAR CAD DOUB N E 13 3RX CAF CAD SING N N 14 3RX CAD HAD SING N N 15 3RX CAE CAG SING N N 16 3RX CAE CAS DOUB N N 17 3RX CAE HAE SING N N 18 3RX CAF CAJ SING N N 19 3RX CAF HAF SING N N 20 3RX CAF HAFA SING N N 21 3RX CAG NAP SING N N 22 3RX CAG HAG SING N N 23 3RX CAG HAGA SING N N 24 3RX CAH CAI SING N N 25 3RX CAH NAP SING N N 26 3RX CAH HAH SING N N 27 3RX CAH HAHA SING N N 28 3RX NAQ CAI SING N N 29 3RX CAI HAI SING N N 30 3RX CAI HAIA SING N N 31 3RX CAS CAJ SING N N 32 3RX CAJ HAJ SING N N 33 3RX CAJ HAJA SING N N 34 3RX CAU CAK SING N N 35 3RX CAK CAT SING N N 36 3RX CAK HAK SING N N 37 3RX CAK HAKA SING N N 38 3RX CAV CAL SING N N 39 3RX CAT CAL SING N N 40 3RX CAL HAL SING N N 41 3RX CAL HALA SING N N 42 3RX CAU CAM SING N N 43 3RX CAM CAV SING N N 44 3RX CAM HAM SING N N 45 3RX CAM HAMA SING N N 46 3RX CAW CAN SING N N 47 3RX CAN CAT SING N N 48 3RX CAN HAN SING N N 49 3RX CAN HANA SING N N 50 3RX CAO CAU SING N N 51 3RX CAO CAW SING N N 52 3RX CAO HAO SING N N 53 3RX CAO HAOA SING N N 54 3RX NAP HNAP SING N N 55 3RX NAQ CAX SING N N 56 3RX NAQ HNAQ SING N N 57 3RX CAT HAT SING N N 58 3RX CAU HAU SING N N 59 3RX CAX CAV SING N N 60 3RX CAV HAV SING N N 61 3RX CAW CAX SING N N 62 3RX CAW HAW SING N N 63 3RX CAX HAX SING N N 64 # 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 3RX SMILES ACDLabs 12.01 "C(=C\CCC(=C\CNCCNC3C1CC2CC3CC(C1)C2)\C)(\C)C" 3RX SMILES_CANONICAL CACTVS 3.370 "CC(C)=CCCC(/C)=C/CNCCNC1C2CC3CC(C2)CC1C3" 3RX SMILES CACTVS 3.370 "CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3" 3RX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(=CCC/C(=C/CNCCNC1C2CC3CC(C2)CC1C3)/C)C" 3RX SMILES "OpenEye OEToolkits" 1.7.2 "CC(=CCCC(=CCNCCNC1C2CC3CC(C2)CC1C3)C)C" 3RX InChI InChI 1.03 "InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+/t18-,19+,20-,21+,22-" 3RX InChIKey InChI 1.03 JFIBVDBTCDTBRH-QMMKEILMSA-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 3RX "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine" 3RX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N'-(2-adamantyl)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]ethane-1,2-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3RX "Create component" 2011-05-11 RCSB 3RX "Modify descriptor" 2011-06-04 RCSB #