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                   2020-06-17
_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  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  
B33  InChI             InChI                 1.03   "InChI=1S/C11H27N3/c1-3-7-13-9-6-11-14-10-5-8-12-4-2/h12-14H,3-11H2,1-2H3"  
B33  InChIKey          InChI                 1.03   ZFYULDAPZWEGGQ-UHFFFAOYSA-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
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"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
B33  "Create component"   2006-01-03  RCSB  
B33  "Modify descriptor"  2011-06-04  RCSB  
B33  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     B33
_pdbx_chem_comp_synonyms.name        BE3
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
