data_1Q6
# 
_chem_comp.id                                    1Q6 
_chem_comp.name                                  "6,6'-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H25 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-04-25 
_chem_comp.pdbx_modified_date                    2013-09-13 
_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                        331.413 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1Q6 
_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        4K5D 
_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 
1Q6 N22 N22 N 0 1 N N N 3.500  5.453  28.179 6.064  -1.736 1.615  N22 1Q6 1  
1Q6 C22 C22 C 0 1 Y N N 3.854  4.260  27.635 4.952  -1.394 0.856  C22 1Q6 2  
1Q6 C23 C23 C 0 1 Y N N 2.880  3.317  27.276 4.506  -2.255 -0.142 C23 1Q6 3  
1Q6 C24 C24 C 0 1 Y N N 3.271  2.092  26.713 3.398  -1.901 -0.890 C24 1Q6 4  
1Q6 C27 C27 C 0 1 N N N 2.244  1.052  26.314 2.883  -2.806 -1.979 C27 1Q6 5  
1Q6 C25 C25 C 0 1 Y N N 4.634  1.845  26.528 2.770  -0.694 -0.614 C25 1Q6 6  
1Q6 N21 N21 N 0 1 Y N N 5.169  3.989  27.440 4.322  -0.253 1.092  N21 1Q6 7  
1Q6 C26 C26 C 0 1 Y N N 5.578  2.815  26.895 3.266  0.112  0.391  C26 1Q6 8  
1Q6 C28 C28 C 0 1 N N N 7.062  2.566  26.696 2.588  1.424  0.694  C28 1Q6 9  
1Q6 O29 O29 O 0 1 N N N 7.525  2.954  25.395 1.474  1.599  -0.183 O29 1Q6 10 
1Q6 C11 C11 C 0 1 N N S 7.562  1.863  24.469 0.698  2.768  0.089  C11 1Q6 11 
1Q6 C12 C12 C 0 1 N N N 6.480  2.141  23.428 0.045  3.259  -1.204 C12 1Q6 12 
1Q6 N13 N13 N 0 1 N N N 5.443  1.124  23.391 1.086  3.693  -2.145 N13 1Q6 13 
1Q6 C10 C10 C 0 1 N N N 8.918  1.904  23.765 -0.388 2.431  1.113  C10 1Q6 14 
1Q6 O09 O09 O 0 1 N N N 9.817  0.805  23.957 -1.304 1.493  0.545  O09 1Q6 15 
1Q6 C08 C08 C 0 1 N N N 10.994 1.313  24.574 -2.363 1.110  1.424  C08 1Q6 16 
1Q6 C06 C06 C 0 1 Y N N 12.264 1.216  23.738 -3.263 0.123  0.726  C06 1Q6 17 
1Q6 C05 C05 C 0 1 Y N N 12.471 2.083  22.664 -2.977 -0.264 -0.567 C05 1Q6 18 
1Q6 N01 N01 N 0 1 Y N N 13.216 0.301  24.054 -4.313 -0.364 1.362  N01 1Q6 19 
1Q6 C02 C02 C 0 1 Y N N 14.353 0.219  23.351 -5.130 -1.232 0.788  C02 1Q6 20 
1Q6 N02 N02 N 0 1 N N N 15.264 -0.699 23.718 -6.224 -1.720 1.494  N02 1Q6 21 
1Q6 C03 C03 C 0 1 Y N N 14.589 1.077  22.274 -4.905 -1.662 -0.517 C03 1Q6 22 
1Q6 C04 C04 C 0 1 Y N N 13.639 2.016  21.926 -3.807 -1.177 -1.204 C04 1Q6 23 
1Q6 C07 C07 C 0 1 N N N 13.830 2.943  20.740 -3.527 -1.617 -2.618 C07 1Q6 24 
1Q6 H1  H1  H 0 1 N N N 4.322  5.991  28.367 6.526  -2.573 1.449  H1  1Q6 25 
1Q6 H2  H2  H 0 1 N N N 2.915  5.951  27.538 6.381  -1.137 2.309  H2  1Q6 26 
1Q6 H3  H3  H 0 1 N N N 1.833  3.532  27.432 5.019  -3.186 -0.330 H3  1Q6 27 
1Q6 H4  H4  H 0 1 N N N 2.049  0.383  27.165 2.149  -3.497 -1.562 H4  1Q6 28 
1Q6 H5  H5  H 0 1 N N N 1.310  1.553  26.020 2.414  -2.206 -2.759 H5  1Q6 29 
1Q6 H6  H6  H 0 1 N N N 2.627  0.465  25.466 3.713  -3.371 -2.405 H6  1Q6 30 
1Q6 H7  H7  H 0 1 N N N 4.960  0.907  26.103 1.902  -0.389 -1.180 H7  1Q6 31 
1Q6 H8  H8  H 0 1 N N N 7.259  1.492  26.833 2.241  1.423  1.727  H8  1Q6 32 
1Q6 H9  H9  H 0 1 N N N 7.618  3.140  27.452 3.296  2.240  0.550  H9  1Q6 33 
1Q6 H10 H10 H 0 1 N N N 7.400  0.891  24.957 1.345  3.549  0.489  H10 1Q6 34 
1Q6 H11 H11 H 0 1 N N N 6.954  2.192  22.437 -0.532 2.449  -1.650 H11 1Q6 35 
1Q6 H12 H12 H 0 1 N N N 6.012  3.109  23.661 -0.617 4.096  -0.982 H12 1Q6 36 
1Q6 H13 H13 H 0 1 N N N 4.767  1.361  22.693 1.747  2.951  -2.321 H13 1Q6 37 
1Q6 H14 H14 H 0 1 N N N 5.852  0.239  23.171 0.680  4.028  -3.005 H14 1Q6 38 
1Q6 H16 H16 H 0 1 N N N 9.436  2.812  24.108 0.072  1.998  2.001  H16 1Q6 39 
1Q6 H17 H17 H 0 1 N N N 8.722  1.980  22.685 -0.923 3.340  1.387  H17 1Q6 40 
1Q6 H18 H18 H 0 1 N N N 11.158 0.752  25.506 -1.944 0.649  2.319  H18 1Q6 41 
1Q6 H19 H19 H 0 1 N N N 10.823 2.374  24.809 -2.939 1.992  1.705  H19 1Q6 42 
1Q6 H20 H20 H 0 1 N N N 11.715 2.810  22.408 -2.116 0.141  -1.079 H20 1Q6 43 
1Q6 H21 H21 H 0 1 N N N 14.925 -1.208 24.509 -6.385 -1.423 2.403  H21 1Q6 44 
1Q6 H22 H22 H 0 1 N N N 15.425 -1.331 22.960 -6.826 -2.356 1.077  H22 1Q6 45 
1Q6 H23 H23 H 0 1 N N N 15.511 1.006  21.716 -5.573 -2.371 -0.983 H23 1Q6 46 
1Q6 H24 H24 H 0 1 N N N 13.430 2.466  19.833 -4.026 -0.942 -3.313 H24 1Q6 47 
1Q6 H25 H25 H 0 1 N N N 13.297 3.888  20.923 -2.453 -1.596 -2.799 H25 1Q6 48 
1Q6 H26 H26 H 0 1 N N N 14.902 3.148  20.604 -3.901 -2.631 -2.764 H26 1Q6 49 
# 
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 
1Q6 C07 C04 SING N N 1  
1Q6 C04 C03 DOUB Y N 2  
1Q6 C04 C05 SING Y N 3  
1Q6 C03 C02 SING Y N 4  
1Q6 C05 C06 DOUB Y N 5  
1Q6 C02 N02 SING N N 6  
1Q6 C02 N01 DOUB Y N 7  
1Q6 N13 C12 SING N N 8  
1Q6 C12 C11 SING N N 9  
1Q6 C06 N01 SING Y N 10 
1Q6 C06 C08 SING N N 11 
1Q6 C10 O09 SING N N 12 
1Q6 C10 C11 SING N N 13 
1Q6 O09 C08 SING N N 14 
1Q6 C11 O29 SING N N 15 
1Q6 O29 C28 SING N N 16 
1Q6 C27 C24 SING N N 17 
1Q6 C25 C24 DOUB Y N 18 
1Q6 C25 C26 SING Y N 19 
1Q6 C28 C26 SING N N 20 
1Q6 C24 C23 SING Y N 21 
1Q6 C26 N21 DOUB Y N 22 
1Q6 C23 C22 DOUB Y N 23 
1Q6 N21 C22 SING Y N 24 
1Q6 C22 N22 SING N N 25 
1Q6 N22 H1  SING N N 26 
1Q6 N22 H2  SING N N 27 
1Q6 C23 H3  SING N N 28 
1Q6 C27 H4  SING N N 29 
1Q6 C27 H5  SING N N 30 
1Q6 C27 H6  SING N N 31 
1Q6 C25 H7  SING N N 32 
1Q6 C28 H8  SING N N 33 
1Q6 C28 H9  SING N N 34 
1Q6 C11 H10 SING N N 35 
1Q6 C12 H11 SING N N 36 
1Q6 C12 H12 SING N N 37 
1Q6 N13 H13 SING N N 38 
1Q6 N13 H14 SING N N 39 
1Q6 C10 H16 SING N N 40 
1Q6 C10 H17 SING N N 41 
1Q6 C08 H18 SING N N 42 
1Q6 C08 H19 SING N N 43 
1Q6 C05 H20 SING N N 44 
1Q6 N02 H21 SING N N 45 
1Q6 N02 H22 SING N N 46 
1Q6 C03 H23 SING N N 47 
1Q6 C07 H24 SING N N 48 
1Q6 C07 H25 SING N N 49 
1Q6 C07 H26 SING N N 50 
# 
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 
1Q6 SMILES           ACDLabs              12.01 "n1c(N)cc(cc1COCC(OCc2nc(N)cc(c2)C)CN)C"                                                                                                             
1Q6 InChI            InChI                1.03  "InChI=1S/C17H25N5O2/c1-11-3-13(21-16(19)5-11)8-23-10-15(7-18)24-9-14-4-12(2)6-17(20)22-14/h3-6,15H,7-10,18H2,1-2H3,(H2,19,21)(H2,20,22)/t15-/m0/s1" 
1Q6 InChIKey         InChI                1.03  FVCUZJIKIIWHJD-HNNXBMFYSA-N                                                                                                                          
1Q6 SMILES_CANONICAL CACTVS               3.370 "Cc1cc(N)nc(COC[C@H](CN)OCc2cc(C)cc(N)n2)c1"                                                                                                         
1Q6 SMILES           CACTVS               3.370 "Cc1cc(N)nc(COC[CH](CN)OCc2cc(C)cc(N)n2)c1"                                                                                                          
1Q6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)COC[C@H](CN)OCc2cc(cc(n2)N)C"                                                                                                         
1Q6 SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)COCC(CN)OCc2cc(cc(n2)N)C"                                                                                                             
# 
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 
1Q6 "SYSTEMATIC NAME" ACDLabs              12.01 "6,6'-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)"                  
1Q6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[[(2S)-3-azanyl-2-[(6-azanyl-4-methyl-pyridin-2-yl)methoxy]propoxy]methyl]-4-methyl-pyridin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1Q6 "Create component" 2013-04-25 RCSB 
1Q6 "Initial release"  2013-09-18 RCSB 
# 
