data_B33
# 
_chem_comp.id                                    B33 
_chem_comp.name                                  N-ETHYL-N-[3-(PROPYLAMINO)PROPYL]PROPANE-1,3-DIAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H27 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         BE3 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-03 
_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                        201.352 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B33 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2B4B 
_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 
B33 C10  C10  C 0 1 N N N 22.053 31.774 -5.944 3.083  0.319  -0.007 C10  B33 1  
B33 C12  C12  C 0 1 N N N 24.189 31.309 -6.820 5.439  0.390  -0.012 C12  B33 2  
B33 C13  C13  C 0 1 N N N 25.598 31.570 -7.225 6.735  -0.423 0.037  C13  B33 3  
B33 C1   C1   C 0 1 N N N 13.425 26.783 -1.970 -7.944 -0.155 0.025  C1   B33 4  
B33 C2   C2   C 0 1 N N N 14.780 27.232 -2.152 -6.620 0.610  -0.022 C2   B33 5  
B33 N3   N3   N 0 1 N N N 14.998 28.672 -2.130 -5.503 -0.342 0.036  N3   B33 6  
B33 C4   C4   C 0 1 N N N 16.238 29.384 -2.548 -4.268 0.453  -0.013 C4   B33 7  
B33 C5   C5   C 0 1 N N N 17.471 29.640 -3.330 -3.058 -0.481 0.044  C5   B33 8  
B33 C6   C6   C 0 1 N N N 18.474 30.313 -4.145 -1.772 0.347  -0.007 C6   B33 9  
B33 N7   N7   N 0 1 N N N 18.015 31.304 -5.212 -0.610 -0.549 0.047  N7   B33 10 
B33 C8   C8   C 0 1 N N N 19.506 31.583 -5.890 0.585  0.304  -0.005 C8   B33 11 
B33 C9   C9   C 0 1 N N N 20.902 30.972 -6.080 1.839  -0.570 0.047  C9   B33 12 
B33 N11  N11  N 0 1 N N N 23.493 32.442 -6.234 4.288  -0.520 0.044  N11  B33 13 
B33 C14  C14  C 0 1 N N N 25.889 32.939 -7.796 7.934  0.526  -0.021 C14  B33 14 
B33 H101 1H10 H 0 0 N N N 22.344 31.350 -4.971 3.080  1.002  0.843  H101 B33 15 
B33 H102 2H10 H 0 0 N N N 21.628 32.448 -6.703 3.079  0.893  -0.934 H102 B33 16 
B33 H121 1H12 H 0 0 N N N 23.634 31.008 -7.721 5.405  1.072  0.838  H121 B33 17 
B33 H122 2H12 H 0 0 N N N 24.231 30.535 -6.039 5.405  0.963  -0.939 H122 B33 18 
B33 H131 1H13 H 0 0 N N N 25.857 30.832 -7.999 6.768  -1.104 -0.813 H131 B33 19 
B33 H132 2H13 H 0 0 N N N 26.190 31.502 -6.301 6.769  -0.996 0.963  H132 B33 20 
B33 H11  1H1  H 0 1 N N N 13.217 26.668 -0.896 -8.002 -0.835 -0.825 H11  B33 21 
B33 H12  2H1  H 0 1 N N N 12.733 27.522 -2.400 -8.001 -0.727 0.952  H12  B33 22 
B33 H13  3H1  H 0 1 N N N 13.289 25.815 -2.475 -8.774 0.551  -0.017 H13  B33 23 
B33 H21  1H2  H 0 1 N N N 15.113 26.868 -3.135 -6.563 1.289  0.828  H21  B33 24 
B33 H22  2H2  H 0 1 N N N 15.339 26.836 -1.291 -6.564 1.181  -0.948 H22  B33 25 
B33 HN3  HN3  H 0 1 N N N 14.884 28.923 -1.169 -5.535 -0.880 -0.817 HN3  B33 26 
B33 H41  1H4  H 0 1 N N N 16.740 29.311 -1.572 -4.241 1.135  0.837  H41  B33 27 
B33 H42  2H4  H 0 1 N N N 15.661 29.854 -3.358 -4.242 1.026  -0.940 H42  B33 28 
B33 H51  1H5  H 0 1 N N N 17.280 28.842 -4.063 -3.085 -1.163 -0.806 H51  B33 29 
B33 H52  2H5  H 0 1 N N N 17.866 30.184 -2.460 -3.084 -1.054 0.970  H52  B33 30 
B33 H61  1H6  H 0 1 N N N 19.028 29.522 -4.672 -1.745 1.029  0.843  H61  B33 31 
B33 H62  2H6  H 0 1 N N N 19.036 30.929 -3.428 -1.746 0.921  -0.934 H62  B33 32 
B33 HN7  HN7  H 0 1 N N N 17.580 32.125 -4.841 -0.619 -1.088 -0.806 HN7  B33 33 
B33 H81  1H8  H 0 1 N N N 19.782 32.500 -5.350 0.581  0.987  0.845  H81  B33 34 
B33 H82  2H8  H 0 1 N N N 19.171 31.241 -6.880 0.581  0.878  -0.932 H82  B33 35 
B33 H91  1H9  H 0 1 N N N 20.925 30.580 -7.108 1.843  -1.252 -0.803 H91  B33 36 
B33 H92  2H9  H 0 1 N N N 20.986 30.259 -5.247 1.843  -1.144 0.974  H92  B33 37 
B33 HN11 HN11 H 0 0 N N N 23.936 32.779 -5.403 4.302  -1.059 -0.810 HN11 B33 38 
B33 H141 1H14 H 0 0 N N N 25.960 33.671 -6.978 7.900  1.207  0.829  H141 B33 39 
B33 H142 2H14 H 0 0 N N N 26.841 32.912 -8.346 8.857  -0.053 0.014  H142 B33 40 
B33 H143 3H14 H 0 0 N N N 25.078 33.231 -8.479 7.899  1.099  -0.948 H143 B33 41 
# 
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 
B33 C10 C9   SING N N 1  
B33 C10 N11  SING N N 2  
B33 C10 H101 SING N N 3  
B33 C10 H102 SING N N 4  
B33 C12 C13  SING N N 5  
B33 C12 N11  SING N N 6  
B33 C12 H121 SING N N 7  
B33 C12 H122 SING N N 8  
B33 C13 C14  SING N N 9  
B33 C13 H131 SING N N 10 
B33 C13 H132 SING N N 11 
B33 C1  C2   SING N N 12 
B33 C1  H11  SING N N 13 
B33 C1  H12  SING N N 14 
B33 C1  H13  SING N N 15 
B33 C2  N3   SING N N 16 
B33 C2  H21  SING N N 17 
B33 C2  H22  SING N N 18 
B33 N3  C4   SING N N 19 
B33 N3  HN3  SING N N 20 
B33 C4  C5   SING N N 21 
B33 C4  H41  SING N N 22 
B33 C4  H42  SING N N 23 
B33 C5  C6   SING N N 24 
B33 C5  H51  SING N N 25 
B33 C5  H52  SING N N 26 
B33 C6  N7   SING N N 27 
B33 C6  H61  SING N N 28 
B33 C6  H62  SING N N 29 
B33 N7  C8   SING N N 30 
B33 N7  HN7  SING N N 31 
B33 C8  C9   SING N N 32 
B33 C8  H81  SING N N 33 
B33 C8  H82  SING N N 34 
B33 C9  H91  SING N N 35 
B33 C9  H92  SING N N 36 
B33 N11 HN11 SING N N 37 
B33 C14 H141 SING N N 38 
B33 C14 H142 SING N N 39 
B33 C14 H143 SING N N 40 
# 
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 
B33 SMILES           ACDLabs              10.04 N(CCC)CCCNCCCNCC                                                        
B33 InChI            InChI                1.02b InChI=1/C11H27N3/c1-3-7-13-9-6-11-14-10-5-8-12-4-2/h12-14H,3-11H2,1-2H3 
B33 InChIKey         InChI                1.02b ZFYULDAPZWEGGQ-UHFFFAOYAL                                               
B33 SMILES_CANONICAL CACTVS               3.341 CCCNCCCNCCCNCC                                                          
B33 SMILES           CACTVS               3.341 CCCNCCCNCCCNCC                                                          
B33 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCNCCCNCCCNCC                                                          
B33 SMILES           "OpenEye OEToolkits" 1.5.0 CCCNCCCNCCCNCC                                                          
# 
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 
B33 "SYSTEMATIC NAME" ACDLabs              10.04 "N-ethyl-N'-[3-(propylamino)propyl]propane-1,3-diamine" 
B33 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-(3-ethylaminopropyl)-N-propyl-propane-1,3-diamine"  
# 
