data_DRE # _chem_comp.id DRE _chem_comp.name "N-(6-AMINOHEXYL)HEXANE-1,6-DIAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H29 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "BIS(HEXAMETHYLENE)TRIAMINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-04-18 _chem_comp.pdbx_modified_date 2021-03-01 _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 215.379 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DRE _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 1Z6L _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 DRE NAA NAA N 0 1 N N N 63.969 -22.152 -1.606 8.623 -0.474 -0.018 NAA DRE 1 DRE CAB CAB C 0 1 N N N 65.287 -21.968 -2.229 7.444 0.403 -0.008 CAB DRE 2 DRE CAC CAC C 0 1 N N N 66.353 -22.713 -1.422 6.174 -0.450 -0.017 CAC DRE 3 DRE CAD CAD C 0 1 N N N 66.061 -24.214 -1.372 4.947 0.464 -0.007 CAD DRE 4 DRE CAE CAE C 0 1 N N N 67.128 -24.950 -0.560 3.676 -0.389 -0.017 CAE DRE 5 DRE CAF CAF C 0 1 N N N 66.771 -26.429 -0.404 2.449 0.524 -0.007 CAF DRE 6 DRE CAG CAG C 0 1 N N N 67.825 -27.152 0.438 1.179 -0.329 -0.016 CAG DRE 7 DRE NAH NAH N 0 1 N N N 67.449 -28.565 0.595 0.000 0.548 -0.006 NAH DRE 8 DRE CAI CAI C 0 1 N N N 68.506 -29.319 1.287 -1.179 -0.329 -0.016 CAI DRE 9 DRE CAJ CAJ C 0 1 N N N 69.570 -29.803 0.298 -2.449 0.524 -0.007 CAJ DRE 10 DRE CAK CAK C 0 1 N N N 70.354 -28.638 -0.310 -3.676 -0.389 -0.017 CAK DRE 11 DRE CAL CAL C 0 1 N N N 71.425 -29.132 -1.285 -4.947 0.464 -0.007 CAL DRE 12 DRE CAM CAM C 0 1 N N N 72.290 -27.980 -1.803 -6.174 -0.450 -0.017 CAM DRE 13 DRE CAN CAN C 0 1 N N N 73.113 -27.344 -0.680 -7.444 0.403 -0.008 CAN DRE 14 DRE NAO NAO N 0 1 N N N 73.883 -26.212 -1.214 -8.623 -0.474 -0.018 NAO DRE 15 DRE HAA1 1HAA H 0 0 N N N 63.258 -21.655 -2.143 9.432 0.129 -0.011 HAA1 DRE 16 DRE HAA2 2HAA H 0 0 N N N 63.967 -21.876 -0.623 8.623 -0.969 0.861 HAA2 DRE 17 DRE HAB1 1HAB H 0 0 N N N 65.288 -22.269 -3.302 7.460 1.023 0.889 HAB1 DRE 18 DRE HAB2 2HAB H 0 0 N N N 65.540 -20.890 -2.362 7.460 1.042 -0.891 HAB2 DRE 19 DRE HAC1 1HAC H 0 0 N N N 67.378 -22.507 -1.809 6.159 -1.069 -0.914 HAC1 DRE 20 DRE HAC2 2HAC H 0 0 N N N 66.467 -22.283 -0.399 6.159 -1.088 0.866 HAC2 DRE 21 DRE HAD1 1HAD H 0 0 N N N 65.034 -24.421 -0.988 4.962 1.083 0.889 HAD1 DRE 22 DRE HAD2 2HAD H 0 0 N N N 65.949 -24.646 -2.393 4.962 1.102 -0.890 HAD2 DRE 23 DRE HAE1 1HAE H 0 0 N N N 68.144 -24.815 -0.997 3.661 -1.009 -0.913 HAE1 DRE 24 DRE HAE2 2HAE H 0 0 N N N 67.303 -24.462 0.427 3.661 -1.028 0.866 HAE2 DRE 25 DRE HAF1 1HAF H 0 0 N N N 65.745 -26.565 0.010 2.464 1.143 0.890 HAF1 DRE 26 DRE HAF2 2HAF H 0 0 N N N 66.619 -26.924 -1.391 2.464 1.163 -0.890 HAF2 DRE 27 DRE HAG1 1HAG H 0 0 N N N 68.851 -27.034 0.018 1.163 -0.948 -0.913 HAG1 DRE 28 DRE HAG2 2HAG H 0 0 N N N 67.994 -26.650 1.419 1.163 -0.968 0.867 HAG2 DRE 29 DRE HAH HAH H 0 1 N N N 67.207 -28.991 -0.299 0.000 1.024 0.883 HAH DRE 30 DRE HAI1 1HAI H 0 0 N N N 68.955 -28.728 2.119 -1.163 -0.948 -0.913 HAI1 DRE 31 DRE HAI2 2HAI H 0 0 N N N 68.086 -30.161 1.885 -1.163 -0.968 0.867 HAI2 DRE 32 DRE HAJ1 1HAJ H 0 0 N N N 70.251 -30.549 0.768 -2.464 1.143 0.890 HAJ1 DRE 33 DRE HAJ2 2HAJ H 0 0 N N N 69.123 -30.448 -0.493 -2.464 1.163 -0.890 HAJ2 DRE 34 DRE HAK1 1HAK H 0 0 N N N 69.674 -27.896 -0.791 -3.661 -1.009 -0.913 HAK1 DRE 35 DRE HAK2 2HAK H 0 0 N N N 70.791 -27.984 0.480 -3.661 -1.028 0.866 HAK2 DRE 36 DRE HAL1 1HAL H 0 0 N N N 72.048 -29.937 -0.831 -4.962 1.083 0.889 HAL1 DRE 37 DRE HAL2 2HAL H 0 0 N N N 70.975 -29.712 -2.123 -4.962 1.102 -0.890 HAL2 DRE 38 DRE HAM1 1HAM H 0 0 N N N 72.939 -28.306 -2.648 -6.159 -1.069 -0.914 HAM1 DRE 39 DRE HAM2 2HAM H 0 0 N N N 71.676 -27.219 -2.339 -6.159 -1.088 0.866 HAM2 DRE 40 DRE HAN1 1HAN H 0 0 N N N 72.480 -27.049 0.190 -7.460 1.023 0.889 HAN1 DRE 41 DRE HAN2 2HAN H 0 0 N N N 73.762 -28.087 -0.161 -7.460 1.042 -0.891 HAN2 DRE 42 DRE HAO1 1HAO H 0 0 N N N 74.431 -25.788 -0.465 -8.623 -0.969 0.861 HAO1 DRE 43 DRE HAO2 2HAO H 0 0 N N N 73.288 -25.532 -1.688 -9.432 0.129 -0.011 HAO2 DRE 44 # # 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 DRE NAA CAB SING N N 1 DRE NAA HAA1 SING N N 2 DRE NAA HAA2 SING N N 3 DRE CAB CAC SING N N 4 DRE CAB HAB1 SING N N 5 DRE CAB HAB2 SING N N 6 DRE CAC CAD SING N N 7 DRE CAC HAC1 SING N N 8 DRE CAC HAC2 SING N N 9 DRE CAD CAE SING N N 10 DRE CAD HAD1 SING N N 11 DRE CAD HAD2 SING N N 12 DRE CAE CAF SING N N 13 DRE CAE HAE1 SING N N 14 DRE CAE HAE2 SING N N 15 DRE CAF CAG SING N N 16 DRE CAF HAF1 SING N N 17 DRE CAF HAF2 SING N N 18 DRE CAG NAH SING N N 19 DRE CAG HAG1 SING N N 20 DRE CAG HAG2 SING N N 21 DRE NAH CAI SING N N 22 DRE NAH HAH SING N N 23 DRE CAI CAJ SING N N 24 DRE CAI HAI1 SING N N 25 DRE CAI HAI2 SING N N 26 DRE CAJ CAK SING N N 27 DRE CAJ HAJ1 SING N N 28 DRE CAJ HAJ2 SING N N 29 DRE CAK CAL SING N N 30 DRE CAK HAK1 SING N N 31 DRE CAK HAK2 SING N N 32 DRE CAL CAM SING N N 33 DRE CAL HAL1 SING N N 34 DRE CAL HAL2 SING N N 35 DRE CAM CAN SING N N 36 DRE CAM HAM1 SING N N 37 DRE CAM HAM2 SING N N 38 DRE CAN NAO SING N N 39 DRE CAN HAN1 SING N N 40 DRE CAN HAN2 SING N N 41 DRE NAO HAO1 SING N N 42 DRE NAO HAO2 SING N N 43 # # 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 DRE SMILES ACDLabs 10.04 NCCCCCCNCCCCCCN DRE SMILES_CANONICAL CACTVS 3.341 NCCCCCCNCCCCCCN DRE SMILES CACTVS 3.341 NCCCCCCNCCCCCCN DRE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCCNCCCCCCN)CCN" DRE SMILES "OpenEye OEToolkits" 1.5.0 "C(CCCNCCCCCCN)CCN" DRE InChI InChI 1.03 "InChI=1S/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2" DRE InChIKey InChI 1.03 MRNZSTMRDWRNNR-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 DRE "SYSTEMATIC NAME" ACDLabs 10.04 "N-(6-aminohexyl)hexane-1,6-diamine" DRE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(6-aminohexyl)hexane-1,6-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 DRE "Create component" 2005-04-18 RCSB DRE "Modify descriptor" 2011-06-04 RCSB DRE "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DRE _pdbx_chem_comp_synonyms.name "BIS(HEXAMETHYLENE)TRIAMINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##