data_SP9 # _chem_comp.id SP9 _chem_comp.name "N-{(1R)-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 R-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 SP9 _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 3CNT _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 SP9 CAE CAE C 0 1 Y N N 42.974 11.056 32.588 -4.547 -1.001 0.950 CAE SP9 1 SP9 CAD CAD C 0 1 Y N N 42.680 10.648 31.291 -5.200 -2.178 0.650 CAD SP9 2 SP9 CAC CAC C 0 1 Y N N 42.767 9.304 30.951 -4.805 -2.935 -0.439 CAC SP9 3 SP9 CAR CAR C 0 1 Y N N 43.145 8.370 31.909 -3.754 -2.516 -1.235 CAR SP9 4 SP9 CAS CAS C 0 1 Y N N 43.439 8.779 33.206 -3.093 -1.340 -0.947 CAS SP9 5 SP9 CAF CAF C 0 1 Y N N 43.355 10.123 33.548 -3.486 -0.572 0.150 CAF SP9 6 SP9 CAG CAG C 0 1 N N N 43.704 10.576 34.968 -2.782 0.689 0.464 CAG SP9 7 SP9 OAA OAA O 0 1 N N N 43.177 10.040 35.943 -3.127 1.356 1.421 OAA SP9 8 SP9 NAH NAH N 0 1 N N N 44.592 11.564 35.044 -1.758 1.100 -0.309 NAH SP9 9 SP9 CAI CAI C 0 1 N N R 44.307 12.866 35.670 -1.060 2.350 0.002 CAI SP9 10 SP9 CAB CAB C 0 1 N N N 45.613 13.581 36.018 -1.813 3.525 -0.626 CAB SP9 11 SP9 CAJ CAJ C 0 1 N N N 43.456 12.671 36.927 0.361 2.295 -0.562 CAJ SP9 12 SP9 CAK CAK C 0 1 N N N 42.394 13.765 37.065 1.153 1.200 0.155 CAK SP9 13 SP9 NAL NAL N 0 1 N N N 42.976 14.968 37.679 2.517 1.148 -0.387 NAL SP9 14 SP9 CAM CAM C 0 1 N N N 41.919 15.722 38.368 3.309 0.105 0.280 CAM SP9 15 SP9 CAN CAN C 0 1 N N N 42.300 17.203 38.391 4.720 0.081 -0.310 CAN SP9 16 SP9 CAO CAO C 0 1 N N N 41.430 18.020 37.433 5.544 -1.005 0.384 CAO SP9 17 SP9 CAP CAP C 0 1 N N N 40.157 18.513 38.126 6.956 -1.030 -0.206 CAP SP9 18 SP9 NAQ NAQ N 0 1 N N N 40.053 19.974 37.996 7.747 -2.072 0.461 NAQ SP9 19 SP9 HAE HAE H 0 1 N N N 42.906 12.101 32.851 -4.859 -0.409 1.798 HAE SP9 20 SP9 HAD HAD H 0 1 N N N 42.384 11.375 30.549 -6.021 -2.511 1.268 HAD SP9 21 SP9 HAC HAC H 0 1 N N N 42.541 8.985 29.944 -5.320 -3.856 -0.668 HAC SP9 22 SP9 HAR HAR H 0 1 N N N 43.211 7.325 31.646 -3.451 -3.111 -2.084 HAR SP9 23 SP9 HAS HAS H 0 1 N N N 43.733 8.051 33.948 -2.272 -1.015 -1.569 HAS SP9 24 SP9 HNAH HNAH H 0 0 N N N 45.501 11.414 34.655 -1.482 0.568 -1.072 HNAH SP9 25 SP9 HAI HAI H 0 1 N N N 43.745 13.488 34.957 -1.017 2.483 1.083 HAI SP9 26 SP9 HAB HAB H 0 1 N N N 46.194 13.753 35.100 -2.826 3.564 -0.224 HAB SP9 27 SP9 HABA HABA H 0 0 N N N 45.387 14.546 36.494 -1.294 4.455 -0.394 HABA SP9 28 SP9 HABB HABB H 0 0 N N N 46.198 12.958 36.710 -1.857 3.392 -1.707 HABB SP9 29 SP9 HAJ HAJ H 0 1 N N N 42.952 11.695 36.865 0.320 2.075 -1.629 HAJ SP9 30 SP9 HAJA HAJA H 0 0 N N N 44.119 12.721 37.803 0.850 3.257 -0.409 HAJA SP9 31 SP9 HAK HAK H 0 1 N N N 42.006 14.020 36.068 1.194 1.421 1.222 HAK SP9 32 SP9 HAKA HAKA H 0 0 N N N 41.580 13.395 37.705 0.664 0.238 0.002 HAKA SP9 33 SP9 HNAL HNAL H 0 0 N N N 43.679 14.700 38.338 2.504 1.008 -1.386 HNAL SP9 34 SP9 HAM HAM H 0 1 N N N 40.966 15.594 37.835 3.365 0.318 1.347 HAM SP9 35 SP9 HAMA HAMA H 0 0 N N N 41.808 15.351 39.397 2.834 -0.864 0.127 HAMA SP9 36 SP9 HAN HAN H 0 1 N N N 42.162 17.589 39.412 4.664 -0.133 -1.378 HAN SP9 37 SP9 HANA HANA H 0 0 N N N 43.349 17.296 38.072 5.194 1.050 -0.158 HANA SP9 38 SP9 HAO HAO H 0 1 N N N 42.005 18.890 37.083 5.600 -0.792 1.452 HAO SP9 39 SP9 HAOA HAOA H 0 0 N N N 41.141 17.377 36.588 5.070 -1.975 0.232 HAOA SP9 40 SP9 HAP HAP H 0 1 N N N 39.281 18.042 37.657 6.900 -1.243 -1.273 HAP SP9 41 SP9 HAPA HAPA H 0 0 N N N 40.197 18.245 39.192 7.430 -0.060 -0.053 HAPA SP9 42 SP9 HNAQ HNAQ H 0 0 N N N 40.029 20.389 38.905 8.684 -2.108 0.089 HNAQ SP9 43 SP9 HNAA HNAA H 0 0 N N N 40.844 20.321 37.492 7.760 -1.933 1.461 HNAA SP9 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 SP9 CAE CAD DOUB Y N 1 SP9 CAE CAF SING Y N 2 SP9 CAD CAC SING Y N 3 SP9 CAC CAR DOUB Y N 4 SP9 CAR CAS SING Y N 5 SP9 CAS CAF DOUB Y N 6 SP9 CAF CAG SING N N 7 SP9 CAG OAA DOUB N N 8 SP9 CAG NAH SING N N 9 SP9 NAH CAI SING N N 10 SP9 CAI CAB SING N N 11 SP9 CAI CAJ SING N N 12 SP9 CAJ CAK SING N N 13 SP9 CAK NAL SING N N 14 SP9 NAL CAM SING N N 15 SP9 CAM CAN SING N N 16 SP9 CAN CAO SING N N 17 SP9 CAO CAP SING N N 18 SP9 CAP NAQ SING N N 19 SP9 CAE HAE SING N N 20 SP9 CAD HAD SING N N 21 SP9 CAC HAC SING N N 22 SP9 CAR HAR SING N N 23 SP9 CAS HAS SING N N 24 SP9 NAH HNAH SING N N 25 SP9 CAI HAI SING N N 26 SP9 CAB HAB SING N N 27 SP9 CAB HABA SING N N 28 SP9 CAB HABB SING N N 29 SP9 CAJ HAJ SING N N 30 SP9 CAJ HAJA SING N N 31 SP9 CAK HAK SING N N 32 SP9 CAK HAKA SING N N 33 SP9 NAL HNAL SING N N 34 SP9 CAM HAM SING N N 35 SP9 CAM HAMA SING N N 36 SP9 CAN HAN SING N N 37 SP9 CAN HANA SING N N 38 SP9 CAO HAO SING N N 39 SP9 CAO HAOA SING N N 40 SP9 CAP HAP SING N N 41 SP9 CAP HAPA SING N N 42 SP9 NAQ HNAQ SING N N 43 SP9 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 SP9 SMILES ACDLabs 10.04 "O=C(NC(C)CCNCCCCN)c1ccccc1" SP9 SMILES_CANONICAL CACTVS 3.341 "C[C@H](CCNCCCCN)NC(=O)c1ccccc1" SP9 SMILES CACTVS 3.341 "C[CH](CCNCCCCN)NC(=O)c1ccccc1" SP9 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](CCNCCCCN)NC(=O)c1ccccc1" SP9 SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCNCCCCN)NC(=O)c1ccccc1" SP9 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-/m1/s1" SP9 InChIKey InChI 1.03 UWDXTOVSVLCTLF-CYBMUJFWSA-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 SP9 "SYSTEMATIC NAME" ACDLabs 10.04 "N-{(1R)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamide" SP9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(2R)-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 SP9 "Create component" 2008-03-31 RCSB SP9 "Modify aromatic_flag" 2011-06-04 RCSB SP9 "Modify descriptor" 2011-06-04 RCSB SP9 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SP9 _pdbx_chem_comp_synonyms.name R-Bz-MeSpermidine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##