data_JI2
# 
_chem_comp.id                                    JI2 
_chem_comp.name                                  N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H21 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-yl}ethane-1,2-diamine" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-23 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        235.329 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JI2 
_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        3B3N 
_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 
JI2 C6     C6     C 0 1 Y N N 14.791 0.048  23.271 -3.773 -0.008 -0.319 C6     JI2 1  
JI2 N6     N6     N 0 1 N N N 15.647 -0.847 23.742 -4.606 -1.054 -0.699 N6     JI2 2  
JI2 C5     C5     C 0 1 Y N N 15.161 0.921  22.184 -4.328 1.188  0.124  C5     JI2 3  
JI2 C4     C4     C 0 1 Y N N 14.190 1.885  21.711 -3.488 2.221  0.500  C4     JI2 4  
JI2 C3     C3     C 0 1 Y N N 12.867 1.976  22.314 -2.116 2.022  0.419  C3     JI2 5  
JI2 C2     C2     C 0 1 Y N N 12.571 1.064  23.399 -1.634 0.809  -0.030 C2     JI2 6  
JI2 N1     N1     N 0 1 Y N N 13.530 0.153  23.823 -2.460 -0.161 -0.377 N1     JI2 7  
JI2 "N1'"  "N1'"  N 0 1 N N N 10.086 -1.808 24.780 0.674  -2.968 0.192  "N1'"  JI2 8  
JI2 "C2'"  "C2'"  C 0 1 N N N 9.125  -0.816 25.382 1.954  -2.251 -0.038 "C2'"  JI2 9  
JI2 "C3'"  "C3'"  C 0 1 N N S 8.780  0.115  24.178 1.759  -0.879 0.642  "C3'"  JI2 10 
JI2 "C4'"  "C4'"  C 0 1 N N S 10.100 0.170  23.388 0.232  -0.663 0.678  "C4'"  JI2 11 
JI2 "C5'"  "C5'"  C 0 1 N N N 10.488 -1.336 23.424 -0.367 -1.923 0.016  "C5'"  JI2 12 
JI2 C7     C7     C 0 1 N N N 11.187 1.079  24.112 -0.146 0.587  -0.120 C7     JI2 13 
JI2 N8     N8     N 0 1 N N N 8.355  1.425  24.687 2.406  0.178  -0.147 N8     JI2 14 
JI2 C9     C9     C 0 1 N N N 6.905  1.606  24.961 3.822  0.315  0.217  C9     JI2 15 
JI2 C10    C10    C 0 1 N N N 6.640  2.966  25.572 4.460  1.423  -0.624 C10    JI2 16 
JI2 N11    N11    N 0 1 N N N 7.014  3.997  24.566 5.877  1.560  -0.259 N11    JI2 17 
JI2 HN61   1HN6   H 0 0 N N N 15.863 -1.511 23.026 -4.223 -1.892 -1.005 HN61   JI2 18 
JI2 HN62   2HN6   H 0 0 N N N 16.486 -0.386 24.032 -5.569 -0.947 -0.658 HN62   JI2 19 
JI2 H5     H5     H 0 1 N N N 16.140 0.857  21.733 -5.400 1.309  0.174  H5     JI2 20 
JI2 H4     H4     H 0 1 N N N 14.451 2.547  20.898 -3.890 3.161  0.847  H4     JI2 21 
JI2 H3     H3     H 0 1 N N N 12.138 2.693  21.967 -1.433 2.808  0.704  H3     JI2 22 
JI2 "HN1'" "HN1'" H 0 0 N N N 9.643  -2.702 24.707 0.640  -3.359 1.122  "HN1'" JI2 23 
JI2 "H2'1" "1H2'" H 0 0 N N N 9.585  -0.256 26.210 2.780  -2.791 0.425  "H2'1" JI2 24 
JI2 "H2'2" "2H2'" H 0 0 N N N 8.238  -1.291 25.827 2.134  -2.126 -1.106 "H2'2" JI2 25 
JI2 "H3'"  "H3'"  H 0 1 N N N 7.952  -0.233 23.543 2.164  -0.897 1.654  "H3'"  JI2 26 
JI2 "H4'"  "H4'"  H 0 1 N N N 10.024 0.609  22.382 -0.115 -0.574 1.707  "H4'"  JI2 27 
JI2 "H5'1" "1H5'" H 0 0 N N N 9.960  -1.897 22.639 -0.552 -1.744 -1.043 "H5'1" JI2 28 
JI2 "H5'2" "2H5'" H 0 0 N N N 11.562 -1.488 23.238 -1.288 -2.215 0.520  "H5'2" JI2 29 
JI2 H71    1H7    H 0 1 N N N 10.817 2.115  24.125 0.138  0.452  -1.163 H71    JI2 30 
JI2 H72    2H7    H 0 1 N N N 11.334 0.674  25.124 0.375  1.452  0.291  H72    JI2 31 
JI2 HN8    HN8    H 0 1 N N N 8.837  1.574  25.551 2.302  0.006  -1.136 HN8    JI2 32 
JI2 H91    1H9    H 0 1 N N N 6.348  1.522  24.016 3.902  0.569  1.274  H91    JI2 33 
JI2 H92    2H9    H 0 1 N N N 6.579  0.830  25.670 4.338  -0.627 0.030  H92    JI2 34 
JI2 H101   1H10   H 0 0 N N N 7.242  3.093  26.484 4.380  1.168  -1.680 H101   JI2 35 
JI2 H102   2H10   H 0 0 N N N 5.579  3.064  25.845 3.944  2.364  -0.436 H102   JI2 36 
JI2 H111   1H11   H 0 0 N N N 7.098  4.887  25.015 6.321  2.286  -0.801 H111   JI2 37 
JI2 H112   2H11   H 0 0 N N N 7.888  3.752  24.147 5.981  1.732  0.730  H112   JI2 38 
# 
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 
JI2 C4    C5     DOUB N N 1  
JI2 C4    C3     SING Y N 2  
JI2 C5    C6     SING N N 3  
JI2 C3    C2     DOUB N N 4  
JI2 C6    N6     SING Y N 5  
JI2 C6    N1     DOUB N N 6  
JI2 "C4'" "C5'"  SING Y N 7  
JI2 "C4'" C7     SING Y N 8  
JI2 "C4'" "C3'"  SING N N 9  
JI2 C2    N1     SING Y N 10 
JI2 C2    C7     SING N N 11 
JI2 "C5'" "N1'"  SING Y N 12 
JI2 "C3'" N8     SING N N 13 
JI2 "C3'" "C2'"  SING N N 14 
JI2 N11   C10    SING N N 15 
JI2 N8    C9     SING N N 16 
JI2 "N1'" "C2'"  SING N N 17 
JI2 C9    C10    SING N N 18 
JI2 N6    HN61   SING N N 19 
JI2 N6    HN62   SING N N 20 
JI2 C5    H5     SING N N 21 
JI2 C4    H4     SING N N 22 
JI2 C3    H3     SING N N 23 
JI2 "N1'" "HN1'" SING N N 24 
JI2 "C2'" "H2'1" SING N N 25 
JI2 "C2'" "H2'2" SING N N 26 
JI2 "C3'" "H3'"  SING N N 27 
JI2 "C4'" "H4'"  SING N N 28 
JI2 "C5'" "H5'1" SING N N 29 
JI2 "C5'" "H5'2" SING N N 30 
JI2 C7    H71    SING N N 31 
JI2 C7    H72    SING N N 32 
JI2 N8    HN8    SING N N 33 
JI2 C9    H91    SING N N 34 
JI2 C9    H92    SING N N 35 
JI2 C10   H101   SING N N 36 
JI2 C10   H102   SING N N 37 
JI2 N11   H111   SING N N 38 
JI2 N11   H112   SING N N 39 
# 
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 
JI2 SMILES           ACDLabs              10.04 n1c(N)cccc1CC2CNCC2NCCN                                                                                                      
JI2 InChI            InChI                1.02b InChI=1/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/m0/s1/f/h14H2 
JI2 InChIKey         InChI                1.02b BETYXZSFUFTOLC-XNPULQIGDQ                                                                                                    
JI2 SMILES_CANONICAL CACTVS               3.341 NCCN[C@@H]1CNC[C@@H]1Cc2cccc(N)n2                                                                                            
JI2 SMILES           CACTVS               3.341 NCCN[CH]1CNC[CH]1Cc2cccc(N)n2                                                                                                
JI2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(nc(c1)N)C[C@H]2CNC[C@H]2NCCN                                                                                            
JI2 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(nc(c1)N)CC2CNCC2NCCN                                                                                                    
# 
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 
JI2 "SYSTEMATIC NAME" ACDLabs              10.04 N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine 
JI2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine 
# 
