data_SP5 # _chem_comp.id SP5 _chem_comp.name "N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H28 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N1-AcSpermine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-31 _chem_comp.pdbx_modified_date 2020-06-17 _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 244.377 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SP5 _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 3CND _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 SP5 CAB CAB C 0 1 N N N 56.391 -58.553 59.258 8.749 -0.830 0.008 CAB SP5 1 SP5 CAC CAC C 0 1 N N N 57.169 -57.460 58.523 7.533 0.060 0.000 CAC SP5 2 SP5 OAA OAA O 0 1 N N N 58.061 -56.832 59.092 7.663 1.265 -0.011 OAA SP5 3 SP5 NAD NAD N 0 1 N N N 56.827 -57.279 57.248 6.300 -0.485 0.006 NAD SP5 4 SP5 CAE CAE C 0 1 N N N 55.781 -58.083 56.600 5.117 0.380 -0.002 CAE SP5 5 SP5 CAF CAF C 0 1 N N N 55.705 -57.768 55.105 3.854 -0.484 0.007 CAF SP5 6 SP5 CAG CAG C 0 1 N N N 54.680 -58.680 54.430 2.619 0.419 -0.002 CAG SP5 7 SP5 NAH NAH N 0 1 N N N 53.854 -57.922 53.480 1.406 -0.410 0.007 NAH SP5 8 SP5 CAI CAI C 0 1 N N N 52.464 -57.829 53.950 0.198 0.425 -0.001 CAI SP5 9 SP5 CAJ CAJ C 0 1 N N N 51.913 -56.449 53.583 -1.042 -0.472 0.008 CAJ SP5 10 SP5 CAK CAK C 0 1 N N N 51.068 -56.498 52.309 -2.301 0.398 0.000 CAK SP5 11 SP5 CAL CAL C 0 1 N N N 50.160 -55.274 52.172 -3.540 -0.499 0.009 CAL SP5 12 SP5 NAM NAM N 0 1 N N N 50.487 -54.312 53.234 -4.749 0.336 0.002 NAM SP5 13 SP5 CAN CAN C 0 1 N N N 49.947 -52.996 52.864 -5.961 -0.493 0.010 CAN SP5 14 SP5 CAO CAO C 0 1 N N N 50.556 -52.549 51.533 -7.196 0.410 0.002 CAO SP5 15 SP5 CAP CAP C 0 1 N N N 50.050 -51.158 51.146 -8.460 -0.454 0.010 CAP SP5 16 SP5 NAQ NAQ N 0 1 N N N 51.174 -50.211 51.098 -9.645 0.413 0.002 NAQ SP5 17 SP5 HAB HAB H 0 1 N N N 56.204 -59.394 58.574 9.043 -1.034 1.038 HAB SP5 18 SP5 HABA HABA H 0 0 N N N 56.978 -58.905 60.119 8.517 -1.767 -0.497 HABA SP5 19 SP5 HABB HABB H 0 0 N N N 55.431 -58.146 59.609 9.568 -0.331 -0.511 HABB SP5 20 SP5 HNAD HNAD H 0 0 N N N 57.296 -56.575 56.716 6.196 -1.449 0.015 HNAD SP5 21 SP5 HAE HAE H 0 1 N N N 56.015 -59.150 56.731 5.127 1.017 0.882 HAE SP5 22 SP5 HAEA HAEA H 0 0 N N N 54.812 -57.843 57.062 5.127 1.000 -0.898 HAEA SP5 23 SP5 HAF HAF H 0 1 N N N 55.403 -56.719 54.969 3.844 -1.122 -0.877 HAF SP5 24 SP5 HAFA HAFA H 0 0 N N N 56.692 -57.935 54.650 3.845 -1.105 0.902 HAFA SP5 25 SP5 HAG HAG H 0 1 N N N 55.210 -59.477 53.888 2.629 1.057 0.882 HAG SP5 26 SP5 HAGA HAGA H 0 0 N N N 54.026 -59.110 55.203 2.629 1.040 -0.898 HAGA SP5 27 SP5 HNAH HNAH H 0 0 N N N 54.228 -56.999 53.387 1.405 -1.056 -0.769 HNAH SP5 28 SP5 HAI HAI H 0 1 N N N 51.857 -58.611 53.470 0.191 1.063 0.883 HAI SP5 29 SP5 HAIA HAIA H 0 0 N N N 52.427 -57.969 55.040 0.191 1.046 -0.897 HAIA SP5 30 SP5 HAJ HAJ H 0 1 N N N 51.284 -56.088 54.410 -1.035 -1.110 -0.876 HAJ SP5 31 SP5 HAJA HAJA H 0 0 N N N 52.764 -55.775 53.406 -1.035 -1.092 0.904 HAJA SP5 32 SP5 HAK HAK H 0 1 N N N 51.743 -56.533 51.441 -2.307 1.036 0.884 HAK SP5 33 SP5 HAKA HAKA H 0 0 N N N 50.428 -57.392 52.360 -2.308 1.019 -0.896 HAKA SP5 34 SP5 HAL HAL H 0 1 N N N 50.317 -54.806 51.189 -3.533 -1.137 -0.875 HAL SP5 35 SP5 HALA HALA H 0 0 N N N 49.108 -55.581 52.262 -3.533 -1.120 0.905 HALA SP5 36 SP5 HNAM HNAM H 0 0 N N N 50.081 -54.612 54.097 -4.747 0.982 0.777 HNAM SP5 37 SP5 HAN HAN H 0 1 N N N 48.854 -53.064 52.762 -5.972 -1.131 -0.874 HAN SP5 38 SP5 HANA HANA H 0 0 N N N 50.198 -52.264 53.646 -5.971 -1.114 0.906 HANA SP5 39 SP5 HAO HAO H 0 1 N N N 51.651 -52.518 51.632 -7.186 1.048 0.886 HAO SP5 40 SP5 HAOA HAOA H 0 0 N N N 50.260 -53.264 50.751 -7.187 1.031 -0.894 HAOA SP5 41 SP5 HAP HAP H 0 1 N N N 49.573 -51.207 50.156 -8.470 -1.091 -0.874 HAP SP5 42 SP5 HAPA HAPA H 0 0 N N N 49.321 -50.817 51.895 -8.469 -1.074 0.906 HAPA SP5 43 SP5 HNAQ HNAQ H 0 0 N N N 51.389 -49.996 50.145 -9.627 1.044 -0.785 HNAQ SP5 44 SP5 HNAA HNAA H 0 0 N N N 50.923 -49.372 51.581 -10.493 -0.134 0.008 HNAA SP5 45 # # 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 SP5 CAB CAC SING N N 1 SP5 CAC OAA DOUB N N 2 SP5 CAC NAD SING N N 3 SP5 NAD CAE SING N N 4 SP5 CAE CAF SING N N 5 SP5 CAF CAG SING N N 6 SP5 CAG NAH SING N N 7 SP5 NAH CAI SING N N 8 SP5 CAI CAJ SING N N 9 SP5 CAJ CAK SING N N 10 SP5 CAK CAL SING N N 11 SP5 CAL NAM SING N N 12 SP5 NAM CAN SING N N 13 SP5 CAN CAO SING N N 14 SP5 CAO CAP SING N N 15 SP5 CAP NAQ SING N N 16 SP5 CAB HAB SING N N 17 SP5 CAB HABA SING N N 18 SP5 CAB HABB SING N N 19 SP5 NAD HNAD SING N N 20 SP5 CAE HAE SING N N 21 SP5 CAE HAEA SING N N 22 SP5 CAF HAF SING N N 23 SP5 CAF HAFA SING N N 24 SP5 CAG HAG SING N N 25 SP5 CAG HAGA SING N N 26 SP5 NAH HNAH SING N N 27 SP5 CAI HAI SING N N 28 SP5 CAI HAIA SING N N 29 SP5 CAJ HAJ SING N N 30 SP5 CAJ HAJA SING N N 31 SP5 CAK HAK SING N N 32 SP5 CAK HAKA SING N N 33 SP5 CAL HAL SING N N 34 SP5 CAL HALA SING N N 35 SP5 NAM HNAM SING N N 36 SP5 CAN HAN SING N N 37 SP5 CAN HANA SING N N 38 SP5 CAO HAO SING N N 39 SP5 CAO HAOA SING N N 40 SP5 CAP HAP SING N N 41 SP5 CAP HAPA SING N N 42 SP5 NAQ HNAQ SING N N 43 SP5 NAQ HNAA SING N N 44 # # 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 SP5 SMILES ACDLabs 10.04 "O=C(NCCCNCCCCNCCCN)C" SP5 SMILES_CANONICAL CACTVS 3.341 "CC(=O)NCCCNCCCCNCCCN" SP5 SMILES CACTVS 3.341 "CC(=O)NCCCNCCCCNCCCN" SP5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)NCCCNCCCCNCCCN" SP5 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)NCCCNCCCCNCCCN" SP5 InChI InChI 1.03 "InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)" SP5 InChIKey InChI 1.03 GUNURVWAJRRUAV-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 SP5 "SYSTEMATIC NAME" ACDLabs 10.04 "N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]acetamide" SP5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[3-[4-(3-aminopropylamino)butylamino]propyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SP5 "Create component" 2008-03-31 RCSB SP5 "Modify descriptor" 2011-06-04 RCSB SP5 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SP5 _pdbx_chem_comp_synonyms.name N1-AcSpermine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##