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                    2008-10-14 
_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 N N 3  
SP9 CAC CAR  DOUB Y N 4  
SP9 CAR CAS  SING N N 5  
SP9 CAS CAF  DOUB Y N 6  
SP9 CAF CAG  SING N N 7  
SP9 CAG OAA  DOUB Y N 8  
SP9 CAG NAH  SING N N 9  
SP9 NAH CAI  SING Y 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 InChI            InChI                1.02b InChI=1/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/f/h18H 
SP9 InChIKey         InChI                1.02b UWDXTOVSVLCTLF-WYGZFEBSDA                                                                                                           
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                                                                                                          
# 
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        
# 
