data_SP7 # _chem_comp.id SP7 _chem_comp.name "N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H23 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms S-N1-AcMeSpermidine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-03-31 _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 201.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SP7 _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 3CNP _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 SP7 CAC CAC C 0 1 N N N 58.510 -60.687 60.772 -4.320 2.395 -0.700 CAC SP7 1 SP7 CAD CAD C 0 1 N N N 57.872 -59.350 60.368 -3.978 1.122 0.031 CAD SP7 2 SP7 OAA OAA O 0 1 N N N 57.833 -58.445 61.194 -4.496 0.879 1.100 OAA SP7 3 SP7 NAE NAE N 0 1 N N N 57.370 -59.216 59.138 -3.097 0.253 -0.503 NAE SP7 4 SP7 CAF CAF C 0 1 N N S 55.951 -59.221 58.757 -2.765 -0.984 0.208 CAF SP7 5 SP7 CAB CAB C 0 1 N N N 55.129 -59.007 60.026 -3.803 -2.058 -0.126 CAB SP7 6 SP7 CAG CAG C 0 1 N N N 55.708 -58.107 57.721 -1.378 -1.464 -0.224 CAG SP7 7 SP7 CAH CAH C 0 1 N N N 55.472 -58.633 56.303 -0.325 -0.446 0.221 CAH SP7 8 SP7 NAI NAI N 0 1 N N N 55.097 -57.560 55.376 1.007 -0.906 -0.193 NAI SP7 9 SP7 CAJ CAJ C 0 1 N N N 54.643 -58.137 54.093 2.045 0.048 0.218 CAJ SP7 10 SP7 CAK CAK C 0 1 N N N 53.160 -57.796 53.880 3.415 -0.465 -0.230 CAK SP7 11 SP7 CAL CAL C 0 1 N N N 52.905 -57.098 52.541 4.497 0.529 0.198 CAL SP7 12 SP7 CAM CAM C 0 1 N N N 51.437 -57.170 52.114 5.867 0.016 -0.250 CAM SP7 13 SP7 NAN NAN N 0 1 N N N 50.713 -56.001 52.632 6.905 0.970 0.162 NAN SP7 14 SP7 HAC HAC H 0 1 N N N 58.663 -61.307 59.876 -3.634 3.184 -0.395 HAC SP7 15 SP7 HACA HACA H 0 0 N N N 59.479 -60.499 61.257 -4.231 2.231 -1.774 HACA SP7 16 SP7 HACB HACB H 0 0 N N N 57.845 -61.213 61.473 -5.342 2.688 -0.461 HACB SP7 17 SP7 HNAE HNAE H 0 0 N N N 58.031 -59.100 58.396 -2.683 0.447 -1.359 HNAE SP7 18 SP7 HAF HAF H 0 1 N N N 55.654 -60.175 58.297 -2.767 -0.798 1.282 HAF SP7 19 SP7 HAB HAB H 0 1 N N N 55.802 -58.956 60.895 -3.556 -2.978 0.403 HAB SP7 20 SP7 HABA HABA H 0 0 N N N 54.565 -58.066 59.943 -4.791 -1.716 0.182 HABA SP7 21 SP7 HABB HABB H 0 0 N N N 54.428 -59.845 60.154 -3.800 -2.244 -1.200 HABB SP7 22 SP7 HAG HAG H 0 1 N N N 54.817 -57.541 58.029 -1.168 -2.429 0.237 HAG SP7 23 SP7 HAGA HAGA H 0 0 N N N 56.615 -57.486 57.691 -1.350 -1.565 -1.309 HAGA SP7 24 SP7 HAH HAH H 0 1 N N N 56.400 -59.101 55.942 -0.536 0.519 -0.240 HAH SP7 25 SP7 HAHA HAHA H 0 0 N N N 54.645 -59.357 56.340 -0.354 -0.345 1.306 HAHA SP7 26 SP7 HNAI HNAI H 0 0 N N N 54.356 -57.021 55.777 1.199 -1.829 0.168 HNAI SP7 27 SP7 HAJ HAJ H 0 1 N N N 55.239 -57.717 53.269 1.851 1.016 -0.243 HAJ SP7 28 SP7 HAJA HAJA H 0 0 N N N 54.771 -59.229 54.114 2.033 0.152 1.303 HAJA SP7 29 SP7 HAK HAK H 0 1 N N N 52.581 -58.731 53.901 3.609 -1.434 0.231 HAK SP7 30 SP7 HAKA HAKA H 0 0 N N N 52.855 -57.107 54.681 3.427 -0.570 -1.315 HAKA SP7 31 SP7 HAL HAL H 0 1 N N N 53.188 -56.040 52.640 4.303 1.498 -0.262 HAL SP7 32 SP7 HALA HALA H 0 0 N N N 53.504 -57.612 51.774 4.485 0.633 1.283 HALA SP7 33 SP7 HAM HAM H 0 1 N N N 51.376 -57.180 51.016 6.061 -0.953 0.211 HAM SP7 34 SP7 HAMA HAMA H 0 0 N N N 50.984 -58.088 52.518 5.879 -0.089 -1.334 HAMA SP7 35 SP7 HNAN HNAN H 0 0 N N N 50.549 -56.117 53.611 6.872 1.134 1.157 HNAN SP7 36 SP7 HNAA HNAA H 0 0 N N N 51.259 -55.177 52.481 7.820 0.654 -0.123 HNAA SP7 37 # # 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 SP7 CAC CAD SING N N 1 SP7 CAD OAA DOUB N N 2 SP7 CAD NAE SING N N 3 SP7 NAE CAF SING N N 4 SP7 CAF CAB SING N N 5 SP7 CAF CAG SING N N 6 SP7 CAG CAH SING N N 7 SP7 CAH NAI SING N N 8 SP7 NAI CAJ SING N N 9 SP7 CAJ CAK SING N N 10 SP7 CAK CAL SING N N 11 SP7 CAL CAM SING N N 12 SP7 CAM NAN SING N N 13 SP7 CAC HAC SING N N 14 SP7 CAC HACA SING N N 15 SP7 CAC HACB SING N N 16 SP7 NAE HNAE SING N N 17 SP7 CAF HAF SING N N 18 SP7 CAB HAB SING N N 19 SP7 CAB HABA SING N N 20 SP7 CAB HABB SING N N 21 SP7 CAG HAG SING N N 22 SP7 CAG HAGA SING N N 23 SP7 CAH HAH SING N N 24 SP7 CAH HAHA SING N N 25 SP7 NAI HNAI SING N N 26 SP7 CAJ HAJ SING N N 27 SP7 CAJ HAJA SING N N 28 SP7 CAK HAK SING N N 29 SP7 CAK HAKA SING N N 30 SP7 CAL HAL SING N N 31 SP7 CAL HALA SING N N 32 SP7 CAM HAM SING N N 33 SP7 CAM HAMA SING N N 34 SP7 NAN HNAN SING N N 35 SP7 NAN HNAA SING N N 36 # # 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 SP7 SMILES ACDLabs 10.04 "O=C(NC(CCNCCCCN)C)C" SP7 SMILES_CANONICAL CACTVS 3.341 "C[C@@H](CCNCCCCN)NC(C)=O" SP7 SMILES CACTVS 3.341 "C[CH](CCNCCCCN)NC(C)=O" SP7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](CCNCCCCN)NC(=O)C" SP7 SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCNCCCCN)NC(=O)C" SP7 InChI InChI 1.03 "InChI=1S/C10H23N3O/c1-9(13-10(2)14)5-8-12-7-4-3-6-11/h9,12H,3-8,11H2,1-2H3,(H,13,14)/t9-/m0/s1" SP7 InChIKey InChI 1.03 NCHUZACAGJBRLA-VIFPVBQESA-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 SP7 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}acetamide" SP7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S)-4-(4-aminobutylamino)butan-2-yl]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 SP7 "Create component" 2008-03-31 RCSB SP7 "Modify descriptor" 2011-06-04 RCSB SP7 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SP7 _pdbx_chem_comp_synonyms.name S-N1-AcMeSpermidine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##