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                    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                     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 N N 3  
SP8 CAC CAR  DOUB Y N 4  
SP8 CAR CAS  SING N N 5  
SP8 CAS CAF  DOUB Y N 6  
SP8 CAF CAG  SING N N 7  
SP8 CAG OAA  DOUB Y N 8  
SP8 CAG NAH  SING N N 9  
SP8 NAH CAI  SING Y 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 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-/m0/s1/f/h18H 
SP8 InChIKey         InChI                1.02b UWDXTOVSVLCTLF-XCXMHTFKDC                                                                                                           
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                                                                                                          
# 
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        
# 
