data_SP8 # _chem_comp.id SP8 _chem_comp.name "N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H25 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms S-Bz-MeSpermidine _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 263.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SP8 _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 3CNS _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 SP8 CAE CAE C 0 1 Y N N 58.770 -24.146 -2.806 -4.548 -1.001 -0.947 CAE SP8 1 SP8 CAD CAD C 0 1 Y N N 57.448 -24.386 -2.449 -5.199 -2.181 -0.652 CAD SP8 2 SP8 CAC CAC C 0 1 Y N N 56.659 -25.232 -3.221 -4.801 -2.941 0.433 CAC SP8 3 SP8 CAR CAR C 0 1 Y N N 57.186 -25.844 -4.352 -3.749 -2.525 1.230 CAR SP8 4 SP8 CAS CAS C 0 1 Y N N 58.509 -25.605 -4.708 -3.090 -1.346 0.946 CAS SP8 5 SP8 CAF CAF C 0 1 Y N N 59.297 -24.758 -3.936 -3.486 -0.575 -0.147 CAF SP8 6 SP8 CAG CAG C 0 1 N N N 60.746 -24.502 -4.355 -2.783 0.689 -0.458 CAG SP8 7 SP8 OAA OAA O 0 1 N N N 61.275 -25.210 -5.210 -3.130 1.359 -1.411 OAA SP8 8 SP8 NAH NAH N 0 1 N N N 61.364 -23.502 -3.731 -1.758 1.097 0.316 NAH SP8 9 SP8 CAI CAI C 0 1 N N S 62.757 -23.168 -4.063 -1.062 2.349 0.009 CAI SP8 10 SP8 CAB CAB C 0 1 N N N 62.937 -23.293 -5.576 -1.816 3.521 0.642 CAB SP8 11 SP8 CAJ CAJ C 0 1 N N N 63.136 -21.757 -3.607 0.360 2.293 0.571 CAJ SP8 12 SP8 CAK CAK C 0 1 N N N 63.046 -21.594 -2.088 1.151 1.202 -0.152 CAK SP8 13 SP8 NAL NAL N 0 1 N N N 63.784 -22.664 -1.402 2.517 1.148 0.388 NAL SP8 14 SP8 CAM CAM C 0 1 N N N 65.201 -22.709 -1.792 3.308 0.109 -0.284 CAM SP8 15 SP8 CAN CAN C 0 1 N N N 65.858 -23.880 -1.057 4.720 0.084 0.304 CAN SP8 16 SP8 CAO CAO C 0 1 N N N 67.312 -24.084 -1.484 5.545 -0.999 -0.396 CAO SP8 17 SP8 CAP CAP C 0 1 N N N 67.940 -25.257 -0.727 6.957 -1.024 0.192 CAP SP8 18 SP8 NAQ NAQ N 0 1 N N N 69.317 -25.470 -1.197 7.748 -2.063 -0.480 NAQ SP8 19 SP8 HAE HAE H 0 1 N N N 59.383 -23.488 -2.208 -4.856 -0.410 -1.797 HAE SP8 20 SP8 HAD HAD H 0 1 N N N 57.033 -23.915 -1.570 -6.021 -2.512 -1.269 HAD SP8 21 SP8 HAC HAC H 0 1 N N N 55.632 -25.414 -2.940 -5.314 -3.864 0.660 HAC SP8 22 SP8 HAR HAR H 0 1 N N N 56.572 -26.501 -4.951 -3.444 -3.123 2.076 HAR SP8 23 SP8 HAS HAS H 0 1 N N N 58.925 -26.078 -5.585 -2.270 -1.022 1.569 HAS SP8 24 SP8 HNAH HNAH H 0 0 N N N 60.879 -22.975 -3.033 -1.482 0.563 1.077 HNAH SP8 25 SP8 HAI HAI H 0 1 N N N 63.420 -23.867 -3.532 -1.021 2.486 -1.072 HAI SP8 26 SP8 HAB HAB H 0 1 N N N 61.951 -23.323 -6.062 -1.298 4.452 0.413 HAB SP8 27 SP8 HABA HABA H 0 0 N N N 63.504 -22.428 -5.950 -2.829 3.560 0.242 HABA SP8 28 SP8 HABB HABB H 0 0 N N N 63.486 -24.218 -5.804 -1.857 3.384 1.723 HABB SP8 29 SP8 HAJ HAJ H 0 1 N N N 64.171 -21.554 -3.920 0.848 3.256 0.421 HAJ SP8 30 SP8 HAJA HAJA H 0 0 N N N 62.427 -21.052 -4.065 0.320 2.069 1.637 HAJA SP8 31 SP8 HAK HAK H 0 1 N N N 63.478 -20.623 -1.806 0.663 0.239 -0.002 HAK SP8 32 SP8 HAKA HAKA H 0 0 N N N 61.989 -21.648 -1.790 1.191 1.427 -1.218 HAKA SP8 33 SP8 HNAL HNAL H 0 0 N N N 63.731 -22.504 -0.416 2.968 2.048 0.319 HNAL SP8 34 SP8 HAM HAM H 0 1 N N N 65.287 -22.853 -2.879 2.835 -0.861 -0.135 HAM SP8 35 SP8 HAMA HAMA H 0 0 N N N 65.699 -21.765 -1.527 3.362 0.326 -1.351 HAMA SP8 36 SP8 HAN HAN H 0 1 N N N 65.835 -23.674 0.023 5.194 1.054 0.154 HAN SP8 37 SP8 HANA HANA H 0 0 N N N 65.299 -24.794 -1.305 4.666 -0.134 1.370 HANA SP8 38 SP8 HAO HAO H 0 1 N N N 67.343 -24.295 -2.563 5.071 -1.969 -0.247 HAO SP8 39 SP8 HAOA HAOA H 0 0 N N N 67.880 -23.170 -1.254 5.599 -0.781 -1.463 HAOA SP8 40 SP8 HAP HAP H 0 1 N N N 67.952 -25.032 0.350 7.430 -0.054 0.042 HAP SP8 41 SP8 HAPA HAPA H 0 0 N N N 67.348 -26.166 -0.908 6.903 -1.242 1.258 HAPA SP8 42 SP8 HNAQ HNAQ H 0 0 N N N 69.325 -25.518 -2.196 8.686 -2.100 -0.110 HNAQ SP8 43 SP8 HNAA HNAA H 0 0 N N N 69.893 -24.710 -0.896 7.297 -2.963 -0.411 HNAA SP8 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 SP8 CAE CAD DOUB Y N 1 SP8 CAE CAF SING Y N 2 SP8 CAD CAC SING Y N 3 SP8 CAC CAR DOUB Y N 4 SP8 CAR CAS SING Y N 5 SP8 CAS CAF DOUB Y N 6 SP8 CAF CAG SING N N 7 SP8 CAG OAA DOUB N N 8 SP8 CAG NAH SING N N 9 SP8 NAH CAI SING N N 10 SP8 CAI CAB SING N N 11 SP8 CAI CAJ SING N N 12 SP8 CAJ CAK SING N N 13 SP8 CAK NAL SING N N 14 SP8 NAL CAM SING N N 15 SP8 CAM CAN SING N N 16 SP8 CAN CAO SING N N 17 SP8 CAO CAP SING N N 18 SP8 CAP NAQ SING N N 19 SP8 CAE HAE SING N N 20 SP8 CAD HAD SING N N 21 SP8 CAC HAC SING N N 22 SP8 CAR HAR SING N N 23 SP8 CAS HAS SING N N 24 SP8 NAH HNAH SING N N 25 SP8 CAI HAI SING N N 26 SP8 CAB HAB SING N N 27 SP8 CAB HABA SING N N 28 SP8 CAB HABB SING N N 29 SP8 CAJ HAJ SING N N 30 SP8 CAJ HAJA SING N N 31 SP8 CAK HAK SING N N 32 SP8 CAK HAKA SING N N 33 SP8 NAL HNAL SING N N 34 SP8 CAM HAM SING N N 35 SP8 CAM HAMA SING N N 36 SP8 CAN HAN SING N N 37 SP8 CAN HANA SING N N 38 SP8 CAO HAO SING N N 39 SP8 CAO HAOA SING N N 40 SP8 CAP HAP SING N N 41 SP8 CAP HAPA SING N N 42 SP8 NAQ HNAQ SING N N 43 SP8 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 SP8 SMILES ACDLabs 10.04 "O=C(NC(C)CCNCCCCN)c1ccccc1" SP8 SMILES_CANONICAL CACTVS 3.341 "C[C@@H](CCNCCCCN)NC(=O)c1ccccc1" SP8 SMILES CACTVS 3.341 "C[CH](CCNCCCCN)NC(=O)c1ccccc1" SP8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](CCNCCCCN)NC(=O)c1ccccc1" SP8 SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCNCCCCN)NC(=O)c1ccccc1" SP8 InChI InChI 1.03 "InChI=1S/C15H25N3O/c1-13(9-12-17-11-6-5-10-16)18-15(19)14-7-3-2-4-8-14/h2-4,7-8,13,17H,5-6,9-12,16H2,1H3,(H,18,19)/t13-/m0/s1" SP8 InChIKey InChI 1.03 UWDXTOVSVLCTLF-ZDUSSCGKSA-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 SP8 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamide" SP8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2S)-4-(4-aminobutylamino)butan-2-yl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SP8 "Create component" 2008-03-31 RCSB SP8 "Modify aromatic_flag" 2011-06-04 RCSB SP8 "Modify descriptor" 2011-06-04 RCSB SP8 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SP8 _pdbx_chem_comp_synonyms.name S-Bz-MeSpermidine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##