data_P24
# 
_chem_comp.id                                    P24 
_chem_comp.name                                  1-(AMINOETHYL)AMINO-4-AMINOBUTANE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAI 
_chem_comp.formula                               "C6 H17 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         PA(24) 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        131.219 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P24 
_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        292D 
_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 
P24 N1   N1   N 0 1 N Y N 6.752  21.973 -2.600 -0.412 0.034  -4.851 N1   P24 1  
P24 C2   C2   C 0 1 N N N 8.322  22.195 -2.984 0.472  -0.002 -3.679 C2   P24 2  
P24 C3   C3   C 0 1 N N N 9.107  23.274 -2.232 -0.370 0.019  -2.402 C3   P24 3  
P24 N4   N4   N 0 1 N N N 9.858  22.819 -0.856 0.514  -0.017 -1.230 N4   P24 4  
P24 C5   C5   C 0 1 N N N 11.440 22.835 -1.011 -0.353 0.005  -0.045 C5   P24 5  
P24 C6   C6   C 0 1 N N N 12.212 21.804 0.043  0.508  -0.031 1.218  C6   P24 6  
P24 C7   C7   C 0 1 N N N 13.712 21.668 -0.770 -0.395 -0.006 2.452  C7   P24 7  
P24 C8   C8   C 0 1 N N N 14.537 20.679 0.241  0.465  -0.043 3.716  C8   P24 8  
P24 N9   N9   N 0 1 N N N 13.550 19.441 0.326  -0.402 -0.020 4.901  N9   P24 9  
P24 HN11 1HN1 H 0 0 N N N 6.229  21.254 -3.100 -0.928 -0.832 -4.852 HN11 P24 10 
P24 HN12 2HN1 H 0 0 N N N 6.259  22.862 -2.684 0.183  0.018  -5.665 HN12 P24 11 
P24 H21  1H2  H 0 1 N N N 8.860  21.222 -2.891 1.131  0.865  -3.694 H21  P24 12 
P24 H22  2H2  H 0 1 N N N 8.405  22.381 -4.080 1.070  -0.913 -3.704 H22  P24 13 
P24 H31  1H3  H 0 1 N N N 9.846  23.744 -2.921 -1.030 -0.848 -2.387 H31  P24 14 
P24 H32  2H3  H 0 1 N N N 8.439  24.141 -2.022 -0.968 0.930  -2.377 H32  P24 15 
P24 HN4  HN4  H 0 1 N N N 9.526  21.909 -0.535 1.030  0.849  -1.229 HN4  P24 16 
P24 H51  1H5  H 0 1 N N N 11.737 22.621 -2.064 -1.013 -0.861 -0.061 H51  P24 17 
P24 H52  2H5  H 0 1 N N N 11.837 23.872 -0.914 -0.951 0.917  -0.051 H52  P24 18 
P24 H61  1H6  H 0 1 N N N 12.255 22.129 1.108  1.167  0.836  1.233  H61  P24 19 
P24 H62  2H6  H 0 1 N N N 11.686 20.847 0.272  1.106  -0.942 1.223  H62  P24 20 
P24 H71  1H7  H 0 1 N N N 13.651 21.324 -1.829 -1.055 -0.874 2.437  H71  P24 21 
P24 H72  2H7  H 0 1 N N N 14.215 22.634 -1.007 -0.993 0.904  2.447  H72  P24 22 
P24 H81  1H8  H 0 1 N N N 15.580 20.439 -0.069 1.125  0.823  3.731  H81  P24 23 
P24 H82  2H8  H 0 1 N N N 14.827 21.128 1.219  1.063  -0.955 3.721  H82  P24 24 
P24 HN91 1HN9 H 0 0 N N N 14.063 18.824 0.955  0.205  -0.045 5.706  HN91 P24 25 
P24 HN92 2HN9 H 0 0 N N N 13.284 19.030 -0.569 -0.856 0.880  4.910  HN92 P24 26 
# 
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 
P24 N1 C2   SING N N 1  
P24 N1 HN11 SING N N 2  
P24 N1 HN12 SING N N 3  
P24 C2 C3   SING N N 4  
P24 C2 H21  SING N N 5  
P24 C2 H22  SING N N 6  
P24 C3 N4   SING N N 7  
P24 C3 H31  SING N N 8  
P24 C3 H32  SING N N 9  
P24 N4 C5   SING N N 10 
P24 N4 HN4  SING N N 11 
P24 C5 C6   SING N N 12 
P24 C5 H51  SING N N 13 
P24 C5 H52  SING N N 14 
P24 C6 C7   SING N N 15 
P24 C6 H61  SING N N 16 
P24 C6 H62  SING N N 17 
P24 C7 C8   SING N N 18 
P24 C7 H71  SING N N 19 
P24 C7 H72  SING N N 20 
P24 C8 N9   SING N N 21 
P24 C8 H81  SING N N 22 
P24 C8 H82  SING N N 23 
P24 N9 HN91 SING N N 24 
P24 N9 HN92 SING N N 25 
# 
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 
P24 SMILES           ACDLabs              10.04 NCCCCNCCN                                    
P24 InChI            InChI                1.02b InChI=1/C6H17N3/c7-3-1-2-5-9-6-4-8/h9H,1-8H2 
P24 InChIKey         InChI                1.02b VRPPEXGZBZBARW-UHFFFAOYAF                    
P24 SMILES_CANONICAL CACTVS               3.341 NCCCCNCCN                                    
P24 SMILES           CACTVS               3.341 NCCCCNCCN                                    
P24 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(CCNCCN)CN                                  
P24 SMILES           "OpenEye OEToolkits" 1.5.0 C(CCNCCN)CN                                  
# 
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 
P24 "SYSTEMATIC NAME" ACDLabs              10.04 N-(2-aminoethyl)butane-1,4-diamine 
P24 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(2-aminoethyl)butane-1,4-diamine 
# 
