data_JI1
# 
_chem_comp.id                                    JI1 
_chem_comp.name                                  3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}amino)propan-1-ol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H22 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(+-)-3-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-ylamino}propan-1-ol" 
_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                        250.340 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JI1 
_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        3B3M 
_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 
JI1 N1     N1     N 0 1 Y N N 12.958 0.523  23.790 -2.892 0.002  -0.406 N1     JI1 1  
JI1 C2     C2     C 0 1 Y N N 14.160 0.505  23.182 -4.178 0.309  -0.344 C2     JI1 2  
JI1 N2     N2     N 0 1 N N N 15.016 -0.446 23.482 -5.128 -0.616 -0.762 N2     JI1 3  
JI1 C3     C3     C 0 1 Y N N 14.497 1.498  22.234 -4.588 1.549  0.136  C3     JI1 4  
JI1 C4     C4     C 0 1 Y N N 13.549 2.507  21.950 -3.632 2.459  0.549  C4     JI1 5  
JI1 C5     C5     C 0 1 Y N N 12.294 2.498  22.607 -2.293 2.098  0.467  C5     JI1 6  
JI1 C6     C6     C 0 1 Y N N 12.030 1.463  23.539 -1.958 0.850  -0.020 C6     JI1 7  
JI1 "N1'"  "N1'"  N 0 1 N N N 9.573  -1.569 24.501 -0.044 -3.175 0.079  "N1'"  JI1 8  
JI1 "C2'"  "C2'"  C 0 1 N N N 8.452  -0.777 25.096 1.308  -2.576 -0.058 "C2'"  JI1 9  
JI1 "C3'"  "C3'"  C 0 1 N N S 8.243  0.444  24.168 1.210  -1.220 0.673  "C3'"  JI1 10 
JI1 "C4'"  "C4'"  C 0 1 N N S 9.614  0.575  23.430 -0.290 -0.859 0.647  "C4'"  JI1 11 
JI1 "C5'"  "C5'"  C 0 1 N N N 10.044 -0.895 23.280 -0.971 -2.027 -0.098 "C5'"  JI1 12 
JI1 C7     C7     C 0 1 N N N 10.674 1.384  24.272 -0.507 0.453  -0.110 C7     JI1 13 
JI1 N8     N8     N 0 1 N N N 7.890  1.642  24.981 1.993  -0.200 -0.036 N8     JI1 14 
JI1 C9     C9     C 0 1 N N N 6.514  1.828  25.498 3.395  -0.215 0.400  C9     JI1 15 
JI1 C10    C10    C 0 1 N N N 6.469  2.870  26.630 4.177  0.859  -0.359 C10    JI1 16 
JI1 C11    C11    C 0 1 N N N 5.163  2.711  27.441 5.638  0.843  0.095  C11    JI1 17 
JI1 O12    O12    O 0 1 N N N 4.065  2.980  26.566 6.369  1.846  -0.614 O12    JI1 18 
JI1 HN21   1HN2   H 0 0 N N N 15.233 -0.971 22.659 -4.847 -1.482 -1.097 HN21   JI1 19 
JI1 HN22   2HN2   H 0 0 N N N 15.853 -0.038 23.848 -6.071 -0.395 -0.718 HN22   JI1 20 
JI1 H3     H3     H 0 1 N N N 15.456 1.486  21.738 -5.637 1.797  0.185  H3     JI1 21 
JI1 H4     H4     H 0 1 N N N 13.781 3.282  21.235 -3.920 3.430  0.925  H4     JI1 22 
JI1 H5     H5     H 0 1 N N N 11.557 3.260  22.403 -1.522 2.786  0.782  H5     JI1 23 
JI1 "HN1'" "HN1'" H 0 0 N N N 9.251  -2.488 24.274 -0.162 -3.598 0.987  "HN1'" JI1 24 
JI1 "H2'1" "1H2'" H 0 0 N N N 8.709  -0.449 26.114 2.055  -3.211 0.419  "H2'1" JI1 25 
JI1 "H2'2" "2H2'" H 0 0 N N N 7.535  -1.380 25.174 1.553  -2.426 -1.110 "H2'2" JI1 26 
JI1 "H3'"  "H3'"  H 0 1 N N N 7.416  0.339  23.451 1.559  -1.318 1.701  "H3'"  JI1 27 
JI1 "H4'"  "H4'"  H 0 1 N N N 9.537  1.125  22.480 -0.678 -0.778 1.662  "H4'"  JI1 28 
JI1 "H5'1" "1H5'" H 0 0 N N N 9.590  -1.346 22.385 -1.084 -1.789 -1.156 "H5'1" JI1 29 
JI1 "H5'2" "2H5'" H 0 0 N N N 11.133 -0.989 23.158 -1.940 -2.249 0.348  "H5'2" JI1 30 
JI1 H71    1H7    H 0 1 N N N 10.297 2.405  24.433 -0.232 0.318  -1.156 H71    JI1 31 
JI1 H72    2H7    H 0 1 N N N 10.826 0.866  25.231 0.112  1.234  0.331  H72    JI1 32 
JI1 HN8    HN8    H 0 1 N N N 8.483  1.611  25.786 1.923  -0.321 -1.036 HN8    JI1 33 
JI1 H91    1H9    H 0 1 N N N 5.870  2.172  24.675 3.445  -0.013 1.470  H91    JI1 34 
JI1 H92    2H9    H 0 1 N N N 6.164  0.866  25.901 3.829  -1.194 0.195  H92    JI1 35 
JI1 H101   1H10   H 0 0 N N N 7.331  2.721  27.296 4.127  0.656  -1.429 H101   JI1 36 
JI1 H102   2H10   H 0 0 N N N 6.504  3.879  26.194 3.744  1.837  -0.154 H102   JI1 37 
JI1 H111   1H11   H 0 0 N N N 5.155  3.419  28.283 5.688  1.045  1.165  H111   JI1 38 
JI1 H112   2H11   H 0 0 N N N 5.087  1.691  27.846 6.072  -0.136 -0.110 H112   JI1 39 
JI1 HO12   HO12   H 0 0 N N N 3.263  3.040  27.072 7.305  1.893  -0.376 HO12   JI1 40 
# 
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 
JI1 C4    C3     DOUB N N 1  
JI1 C4    C5     SING Y N 2  
JI1 C3    C2     SING N N 3  
JI1 C5    C6     DOUB N N 4  
JI1 C2    N2     SING Y N 5  
JI1 C2    N1     DOUB N N 6  
JI1 "C5'" "C4'"  SING Y N 7  
JI1 "C5'" "N1'"  SING Y N 8  
JI1 "C4'" "C3'"  SING N N 9  
JI1 "C4'" C7     SING Y N 10 
JI1 C6    N1     SING N N 11 
JI1 C6    C7     SING Y N 12 
JI1 "C3'" N8     SING N N 13 
JI1 "C3'" "C2'"  SING N N 14 
JI1 "N1'" "C2'"  SING N N 15 
JI1 N8    C9     SING N N 16 
JI1 C9    C10    SING N N 17 
JI1 O12   C11    SING N N 18 
JI1 C10   C11    SING N N 19 
JI1 N2    HN21   SING N N 20 
JI1 N2    HN22   SING N N 21 
JI1 C3    H3     SING N N 22 
JI1 C4    H4     SING N N 23 
JI1 C5    H5     SING N N 24 
JI1 "N1'" "HN1'" SING N N 25 
JI1 "C2'" "H2'1" SING N N 26 
JI1 "C2'" "H2'2" SING N N 27 
JI1 "C3'" "H3'"  SING N N 28 
JI1 "C4'" "H4'"  SING N N 29 
JI1 "C5'" "H5'1" SING N N 30 
JI1 "C5'" "H5'2" SING N N 31 
JI1 C7    H71    SING N N 32 
JI1 C7    H72    SING N N 33 
JI1 N8    HN8    SING N N 34 
JI1 C9    H91    SING N N 35 
JI1 C9    H92    SING N N 36 
JI1 C10   H101   SING N N 37 
JI1 C10   H102   SING N N 38 
JI1 C11   H111   SING N N 39 
JI1 C11   H112   SING N N 40 
JI1 O12   HO12   SING N N 41 
# 
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 
JI1 SMILES           ACDLabs              10.04 n1c(N)cccc1CC2CNCC2NCCCO                                                                                                               
JI1 InChI            InChI                1.02b InChI=1/C13H22N4O/c14-13-4-1-3-11(17-13)7-10-8-15-9-12(10)16-5-2-6-18/h1,3-4,10,12,15-16,18H,2,5-9H2,(H2,14,17)/t10-,12+/m0/s1/f/h14H2 
JI1 InChIKey         InChI                1.02b SJAGNBCHAAJNEQ-VOQTXKHYDI                                                                                                              
JI1 SMILES_CANONICAL CACTVS               3.341 Nc1cccc(C[C@H]2CNC[C@H]2NCCCO)n1                                                                                                       
JI1 SMILES           CACTVS               3.341 Nc1cccc(C[CH]2CNC[CH]2NCCCO)n1                                                                                                         
JI1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(nc(c1)N)C[C@H]2CNC[C@H]2NCCCO                                                                                                     
JI1 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(nc(c1)N)CC2CNCC2NCCCO                                                                                                             
# 
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 
JI1 "SYSTEMATIC NAME" ACDLabs              10.04 3-({(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}amino)propan-1-ol 
JI1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[[(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl]amino]propan-1-ol 
# 
