data_RWZ # _chem_comp.id RWZ _chem_comp.name "N-[(2Z)-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 RWZ _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 3RWZ _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 RWZ CAA CAA C 0 1 N N N -28.177 -10.554 -7.890 3.220 2.477 0.683 CAA RWZ 1 RWZ CAB CAB C 0 1 N N N -26.173 -11.039 -6.292 4.892 4.061 -0.544 CAB RWZ 2 RWZ CAC CAC C 0 1 N N N -24.653 -15.733 -8.815 6.034 -2.808 0.755 CAC RWZ 3 RWZ CAD CAD C 0 1 N N N -26.743 -12.627 -8.054 5.482 1.777 0.086 CAD RWZ 4 RWZ CAE CAE C 0 1 N N N -22.424 -14.693 -8.884 3.820 -2.493 -0.224 CAE RWZ 5 RWZ CAF CAF C 0 1 N N N -25.723 -13.457 -7.663 5.129 0.403 0.594 CAF RWZ 6 RWZ CAG CAG C 0 1 N N N -21.468 -13.722 -8.820 2.755 -1.635 -0.857 CAG RWZ 7 RWZ CAH CAH C 0 1 N N N -20.121 -15.631 -8.275 0.505 -0.786 -0.583 CAH RWZ 8 RWZ CAI CAI C 0 1 N N N -21.315 -16.398 -7.814 -0.715 -0.789 0.340 CAI RWZ 9 RWZ CAJ CAJ C 0 1 N N N -24.435 -13.216 -8.424 5.367 -0.627 -0.513 CAJ RWZ 10 RWZ CAK CAK C 0 1 N N N -23.140 -20.218 -5.924 -6.308 0.180 -0.525 CAK RWZ 11 RWZ CAL CAL C 0 1 N N N -21.711 -19.943 -7.903 -4.196 1.377 -1.116 CAL RWZ 12 RWZ CAM CAM C 0 1 N N N -24.102 -20.031 -8.194 -5.003 1.361 1.248 CAM RWZ 13 RWZ CAN CAN C 0 1 N N N -21.971 -18.074 -6.248 -4.271 -1.120 -1.159 CAN RWZ 14 RWZ CAO CAO C 0 1 N N N -24.389 -18.213 -6.492 -5.078 -1.136 1.205 CAO RWZ 15 RWZ NAP NAP N 0 1 N N N -20.352 -14.220 -8.031 1.566 -1.615 0.004 NAP RWZ 16 RWZ NAQ NAQ N 0 1 N N N -21.698 -17.276 -8.897 -1.776 0.040 -0.247 NAQ RWZ 17 RWZ CAR CAR C 0 1 N N N -27.042 -11.449 -7.437 4.577 2.724 0.076 CAR RWZ 18 RWZ CAS CAS C 0 1 N N N -23.775 -14.532 -8.717 5.014 -2.001 -0.005 CAS RWZ 19 RWZ CAT CAT C 0 1 N N N -21.884 -19.583 -6.435 -5.069 0.159 -1.423 CAT RWZ 20 RWZ CAU CAU C 0 1 N N N -24.299 -19.698 -6.729 -5.876 0.142 0.942 CAU RWZ 21 RWZ CAV CAV C 0 1 N N N -22.853 -19.372 -8.710 -3.764 1.339 0.351 CAV RWZ 22 RWZ CAW CAW C 0 1 N N N -23.145 -17.545 -7.031 -3.839 -1.158 0.308 CAW RWZ 23 RWZ CAX CAX C 0 1 N N N -22.947 -17.878 -8.497 -2.966 0.061 0.614 CAX RWZ 24 RWZ HAA HAA H 0 1 N N N -28.698 -11.022 -8.738 3.339 2.145 1.715 HAA RWZ 25 RWZ HAAA HAAA H 0 0 N N N -28.884 -10.410 -7.060 2.639 3.398 0.662 HAAA RWZ 26 RWZ HAAB HAAB H 0 0 N N N -27.773 -9.579 -8.201 2.701 1.707 0.112 HAAB RWZ 27 RWZ HAB HAB H 0 1 N N N -25.411 -11.812 -6.114 4.024 4.715 -0.459 HAB RWZ 28 RWZ HABA HABA H 0 0 N N N -25.679 -10.086 -6.530 5.739 4.511 -0.025 HABA RWZ 29 RWZ HABB HABB H 0 0 N N N -26.790 -10.917 -5.389 5.142 3.924 -1.596 HABB RWZ 30 RWZ HAC HAC H 0 1 N N N -25.700 -15.436 -8.658 6.611 -3.414 0.056 HAC RWZ 31 RWZ HACA HACA H 0 0 N N N -24.546 -16.185 -9.812 6.703 -2.136 1.292 HACA RWZ 32 RWZ HACB HACB H 0 0 N N N -24.361 -16.464 -8.047 5.526 -3.459 1.467 HACB RWZ 33 RWZ HAD HAD H 0 1 N N N -27.344 -12.924 -8.900 6.481 1.981 -0.270 HAD RWZ 34 RWZ HAE HAE H 0 1 N N N -22.080 -15.696 -9.088 3.598 -3.514 0.050 HAE RWZ 35 RWZ HAF HAF H 0 1 N N N -25.529 -13.285 -6.594 5.753 0.162 1.454 HAF RWZ 36 RWZ HAFA HAFA H 0 0 N N N -26.038 -14.496 -7.838 4.080 0.383 0.889 HAFA RWZ 37 RWZ HAG HAG H 0 1 N N N -21.124 -13.472 -9.834 3.133 -0.620 -0.980 HAG RWZ 38 RWZ HAGA HAGA H 0 0 N N N -21.885 -12.821 -8.347 2.491 -2.045 -1.832 HAGA RWZ 39 RWZ HAH HAH H 0 1 N N N -19.963 -15.801 -9.350 0.225 -1.189 -1.556 HAH RWZ 40 RWZ HAHA HAHA H 0 0 N N N -19.230 -15.963 -7.721 0.866 0.235 -0.704 HAHA RWZ 41 RWZ HAI HAI H 0 1 N N N -21.069 -16.984 -6.916 -1.077 -1.810 0.461 HAI RWZ 42 RWZ HAIA HAIA H 0 0 N N N -22.139 -15.711 -7.570 -0.435 -0.385 1.313 HAIA RWZ 43 RWZ HAJ HAJ H 0 1 N N N -24.658 -12.699 -9.369 4.743 -0.386 -1.373 HAJ RWZ 44 RWZ HAJA HAJA H 0 0 N N N -23.761 -12.594 -7.817 6.416 -0.607 -0.808 HAJA RWZ 45 RWZ HAK HAK H 0 1 N N N -23.280 -19.965 -4.863 -6.877 1.091 -0.713 HAK RWZ 46 RWZ HAKA HAKA H 0 0 N N N -23.074 -21.311 -6.029 -6.930 -0.688 -0.744 HAKA RWZ 47 RWZ HAL HAL H 0 1 N N N -21.701 -21.038 -8.011 -3.313 1.362 -1.755 HAL RWZ 48 RWZ HALA HALA H 0 0 N N N -20.761 -19.527 -8.271 -4.765 2.288 -1.304 HALA RWZ 49 RWZ HAM HAM H 0 1 N N N -24.967 -19.668 -8.768 -5.572 2.271 1.061 HAM RWZ 50 RWZ HAMA HAMA H 0 0 N N N -24.011 -21.121 -8.309 -4.695 1.333 2.293 HAMA RWZ 51 RWZ HAN HAN H 0 1 N N N -21.045 -17.604 -6.610 -4.892 -1.988 -1.378 HAN RWZ 52 RWZ HANA HANA H 0 0 N N N -22.105 -17.842 -5.181 -3.388 -1.135 -1.799 HANA RWZ 53 RWZ HAO HAO H 0 1 N N N -24.473 -18.017 -5.413 -4.770 -1.164 2.250 HAO RWZ 54 RWZ HAOA HAOA H 0 0 N N N -25.274 -17.811 -7.007 -5.700 -2.005 0.987 HAOA RWZ 55 RWZ HNAP HNAP H 0 0 N N N -19.528 -13.710 -8.279 1.235 -2.550 0.186 HNAP RWZ 56 RWZ HNAQ HNAQ H 0 0 N N N -21.811 -16.760 -9.746 -1.445 0.976 -0.429 HNAQ RWZ 57 RWZ HAT HAT H 0 1 N N N -21.011 -19.951 -5.876 -5.377 0.186 -2.468 HAT RWZ 58 RWZ HAU HAU H 0 1 N N N -25.244 -20.170 -6.421 -6.759 0.157 1.581 HAU RWZ 59 RWZ HAV HAV H 0 1 N N N -22.709 -19.553 -9.785 -3.142 2.207 0.569 HAV RWZ 60 RWZ HAW HAW H 0 1 N N N -23.238 -16.453 -6.933 -3.270 -2.069 0.495 HAW RWZ 61 RWZ HAX HAX H 0 1 N N N -23.799 -17.503 -9.083 -2.658 0.034 1.660 HAX RWZ 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 RWZ CAA CAR SING N N 1 RWZ CAA HAA SING N N 2 RWZ CAA HAAA SING N N 3 RWZ CAA HAAB SING N N 4 RWZ CAR CAB SING N N 5 RWZ CAB HAB SING N N 6 RWZ CAB HABA SING N N 7 RWZ CAB HABB SING N N 8 RWZ CAC CAS SING N N 9 RWZ CAC HAC SING N N 10 RWZ CAC HACA SING N N 11 RWZ CAC HACB SING N N 12 RWZ CAD CAF SING N N 13 RWZ CAD CAR DOUB N N 14 RWZ CAD HAD SING N N 15 RWZ CAE CAG SING N Z 16 RWZ CAE CAS DOUB N N 17 RWZ CAE HAE SING N N 18 RWZ CAJ CAF SING N N 19 RWZ CAF HAF SING N N 20 RWZ CAF HAFA SING N N 21 RWZ CAG NAP SING N N 22 RWZ CAG HAG SING N N 23 RWZ CAG HAGA SING N N 24 RWZ CAH NAP SING N N 25 RWZ CAH CAI SING N N 26 RWZ CAH HAH SING N N 27 RWZ CAH HAHA SING N N 28 RWZ NAQ CAI SING N N 29 RWZ CAI HAI SING N N 30 RWZ CAI HAIA SING N N 31 RWZ CAS CAJ SING N N 32 RWZ CAJ HAJ SING N N 33 RWZ CAJ HAJA SING N N 34 RWZ CAU CAK SING N N 35 RWZ CAT CAK SING N N 36 RWZ CAK HAK SING N N 37 RWZ CAK HAKA SING N N 38 RWZ CAV CAL SING N N 39 RWZ CAL CAT SING N N 40 RWZ CAL HAL SING N N 41 RWZ CAL HALA SING N N 42 RWZ CAV CAM SING N N 43 RWZ CAM CAU SING N N 44 RWZ CAM HAM SING N N 45 RWZ CAM HAMA SING N N 46 RWZ CAW CAN SING N N 47 RWZ CAT CAN SING N N 48 RWZ CAN HAN SING N N 49 RWZ CAN HANA SING N N 50 RWZ CAW CAO SING N N 51 RWZ CAU CAO SING N N 52 RWZ CAO HAO SING N N 53 RWZ CAO HAOA SING N N 54 RWZ NAP HNAP SING N N 55 RWZ NAQ CAX SING N N 56 RWZ NAQ HNAQ SING N N 57 RWZ CAT HAT SING N N 58 RWZ CAU HAU SING N N 59 RWZ CAV CAX SING N N 60 RWZ CAV HAV SING N N 61 RWZ CAX CAW SING N N 62 RWZ CAW HAW SING N N 63 RWZ 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 RWZ SMILES ACDLabs 12.01 "C(=C\CCC(=C/CNCCNC3C1CC2CC3CC(C1)C2)\C)(\C)C" RWZ SMILES_CANONICAL CACTVS 3.370 "CC(C)=CCCC(\C)=C/CNCCNC1C2CC3CC(C2)CC1C3" RWZ SMILES CACTVS 3.370 "CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3" RWZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(=CCC/C(=C\CNCCNC1C2CC3CC(C2)CC1C3)/C)C" RWZ SMILES "OpenEye OEToolkits" 1.7.2 "CC(=CCCC(=CCNCCNC1C2CC3CC(C2)CC1C3)C)C" RWZ 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-" RWZ InChIKey InChI 1.03 JFIBVDBTCDTBRH-MDXVBTBDSA-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 RWZ "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2Z)-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" RWZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "N'-(2-adamantyl)-N-[(2Z)-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 RWZ "Create component" 2011-05-11 RCSB RWZ "Modify descriptor" 2011-06-04 RCSB #