data_50K
# 
_chem_comp.id                                    50K 
_chem_comp.name                                  "2-[6-(1-hydroxycyclohexyl)pyridin-2-yl]-1H-indole-5-carboximidamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H22 N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-07-08 
_chem_comp.pdbx_modified_date                    2016-07-01 
_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                        334.415 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     50K 
_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        5CE1 
_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 
50K N1  N1  N 0 1 N N N 17.828 -10.926 23.221 7.362  1.118  -0.058 N1  50K 1  
50K N3  N2  N 0 1 Y N N 16.341 -6.462  27.461 1.702  -1.989 -0.108 N3  50K 2  
50K C4  C1  C 0 1 Y N N 15.490 -8.210  24.284 5.232  -0.801 -0.133 C4  50K 3  
50K C5  C2  C 0 1 N N N 16.789 -10.074 23.217 6.055  1.548  0.019  C5  50K 4  
50K C6  C3  C 0 1 Y N N 17.315 -8.080  26.384 2.598  0.064  0.021  C6  50K 5  
50K C7  C4  C 0 1 Y N N 16.222 -7.222  26.352 2.896  -1.309 -0.095 C7  50K 6  
50K C8  C5  C 0 1 Y N N 17.449 -6.837  28.152 0.656  -1.100 -0.005 C8  50K 7  
50K C10 C6  C 0 1 Y N N 17.684 -6.060  29.417 -0.776 -1.466 0.009  C10 50K 8  
50K C13 C7  C 0 1 Y N N 18.882 -5.679  31.490 -2.493 -3.134 -0.079 C13 50K 9  
50K C15 C8  C 0 1 N N N 16.112 -3.086  31.013 -3.991 0.313  0.257  C15 50K 10 
50K C17 C9  C 0 1 N N N 14.882 -1.521  32.512 -4.282 2.785  0.471  C17 50K 11 
50K C20 C10 C 0 1 N N N 16.483 -1.931  30.073 -4.912 0.310  -0.965 C20 50K 12 
50K O1  O1  O 0 1 N N N 14.811 -3.602  30.693 -4.769 0.119  1.440  O1  50K 13 
50K C19 C11 C 0 1 N N N 15.421 -0.822  30.087 -5.934 1.441  -0.836 C19 50K 14 
50K C18 C12 C 0 1 N N N 15.058 -0.370  31.508 -5.203 2.783  -0.751 C18 50K 15 
50K C16 C13 C 0 1 N N N 16.026 -2.544  32.442 -3.260 1.654  0.342  C16 50K 16 
50K C11 C14 C 0 1 Y N N 17.062 -4.245  30.827 -2.985 -0.801 0.130  C11 50K 17 
50K N4  N3  N 0 1 Y N N 16.906 -4.985  29.700 -1.699 -0.516 0.114  N4  50K 18 
50K C12 C15 C 0 1 Y N N 18.061 -4.580  31.752 -3.423 -2.109 0.037  C12 50K 19 
50K C14 C16 C 0 1 Y N N 18.694 -6.424  30.319 -1.149 -2.807 -0.094 C14 50K 20 
50K C1  C17 C 0 1 Y N N 15.300 -7.275  25.304 4.225  -1.720 -0.170 C1  50K 21 
50K C9  C18 C 0 1 Y N N 18.141 -7.874  27.535 1.141  0.163  0.083  C9  50K 22 
50K C2  C19 C 0 1 Y N N 17.493 -9.015  25.370 3.632  1.000  0.061  C2  50K 23 
50K C3  C20 C 0 1 Y N N 16.580 -9.080  24.320 4.949  0.566  -0.019 C3  50K 24 
50K N2  N4  N 0 1 N N N 15.971 -10.070 22.257 5.793  2.820  0.125  N2  50K 25 
50K H1  H1  H 0 1 N N N 18.487 -10.908 23.973 7.557  0.172  -0.138 H1  50K 26 
50K H2  H2  H 0 1 N N N 17.942 -11.578 22.472 8.086  1.763  -0.038 H2  50K 27 
50K H3  H3  H 0 1 N N N 15.711 -5.735  27.732 1.609  -2.952 -0.183 H3  50K 28 
50K H4  H4  H 0 1 N N N 14.790 -8.260  23.463 6.259  -1.131 -0.193 H4  50K 29 
50K H5  H5  H 0 1 N N N 19.659 -5.953  32.188 -2.812 -4.163 -0.153 H5  50K 30 
50K H6  H6  H 0 1 N N N 14.847 -1.100  33.528 -3.761 3.740  0.531  H6  50K 31 
50K H7  H7  H 0 1 N N N 13.935 -2.036  32.295 -4.875 2.637  1.373  H7  50K 32 
50K H8  H8  H 0 1 N N N 16.577 -2.321  29.049 -4.319 0.458  -1.867 H8  50K 33 
50K H9  H9  H 0 1 N N N 17.446 -1.506  30.393 -5.433 -0.645 -1.025 H9  50K 34 
50K H10 H10 H 0 1 N N N 14.598 -4.315  31.284 -5.261 -0.714 1.455  H10 50K 35 
50K H11 H11 H 0 1 N N N 15.809 0.044   29.530 -6.590 1.440  -1.706 H11 50K 36 
50K H12 H12 H 0 1 N N N 14.512 -1.198  29.594 -6.528 1.294  0.067  H12 50K 37 
50K H13 H13 H 0 1 N N N 15.859 0.288   31.875 -5.931 3.588  -0.659 H13 50K 38 
50K H14 H14 H 0 1 N N N 14.114 0.193   31.460 -4.609 2.930  -1.653 H14 50K 39 
50K H15 H15 H 0 1 N N N 15.827 -3.370  33.140 -2.604 1.656  1.212  H15 50K 40 
50K H16 H16 H 0 1 N N N 16.975 -2.057  32.711 -2.667 1.802  -0.561 H16 50K 41 
50K H17 H17 H 0 1 N N N 18.193 -3.998  32.652 -4.480 -2.332 0.056  H17 50K 42 
50K H18 H18 H 0 1 N N N 19.325 -7.276  30.111 -0.399 -3.579 -0.184 H18 50K 43 
50K H19 H19 H 0 1 N N N 14.454 -6.604  25.283 4.459  -2.771 -0.259 H19 50K 44 
50K H20 H20 H 0 1 N N N 19.045 -8.380  27.838 0.561  1.070  0.173  H20 50K 45 
50K H21 H21 H 0 1 N N N 18.337 -9.689  25.397 3.410  2.053  0.157  H21 50K 46 
50K H22 H22 H 0 1 N N N 15.264 -9.372  22.370 4.873  3.123  0.179  H22 50K 47 
# 
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 
50K N2  C5  DOUB N N 1  
50K C5  N1  SING N N 2  
50K C5  C3  SING N N 3  
50K C4  C3  DOUB Y N 4  
50K C4  C1  SING Y N 5  
50K C3  C2  SING Y N 6  
50K C1  C7  DOUB Y N 7  
50K C2  C6  DOUB Y N 8  
50K C7  C6  SING Y N 9  
50K C7  N3  SING Y N 10 
50K C6  C9  SING Y N 11 
50K N3  C8  SING Y N 12 
50K C9  C8  DOUB Y N 13 
50K C8  C10 SING N N 14 
50K C10 N4  DOUB Y N 15 
50K C10 C14 SING Y N 16 
50K N4  C11 SING Y N 17 
50K C20 C19 SING N N 18 
50K C20 C15 SING N N 19 
50K C19 C18 SING N N 20 
50K C14 C13 DOUB Y N 21 
50K O1  C15 SING N N 22 
50K C11 C15 SING N N 23 
50K C11 C12 DOUB Y N 24 
50K C15 C16 SING N N 25 
50K C13 C12 SING Y N 26 
50K C18 C17 SING N N 27 
50K C16 C17 SING N N 28 
50K N1  H1  SING N N 29 
50K N1  H2  SING N N 30 
50K N3  H3  SING N N 31 
50K C4  H4  SING N N 32 
50K C13 H5  SING N N 33 
50K C17 H6  SING N N 34 
50K C17 H7  SING N N 35 
50K C20 H8  SING N N 36 
50K C20 H9  SING N N 37 
50K O1  H10 SING N N 38 
50K C19 H11 SING N N 39 
50K C19 H12 SING N N 40 
50K C18 H13 SING N N 41 
50K C18 H14 SING N N 42 
50K C16 H15 SING N N 43 
50K C16 H16 SING N N 44 
50K C12 H17 SING N N 45 
50K C14 H18 SING N N 46 
50K C1  H19 SING N N 47 
50K C9  H20 SING N N 48 
50K C2  H21 SING N N 49 
50K N2  H22 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 
50K SMILES           ACDLabs              12.01 "N/C(c4ccc3nc(c2nc(C1(CCCCC1)O)ccc2)cc3c4)=N"                                                                                               
50K InChI            InChI                1.03  "InChI=1S/C20H22N4O/c21-19(22)13-7-8-15-14(11-13)12-17(23-15)16-5-4-6-18(24-16)20(25)9-2-1-3-10-20/h4-8,11-12,23,25H,1-3,9-10H2,(H3,21,22)" 
50K InChIKey         InChI                1.03  VXVYXKAPTSJLCT-UHFFFAOYSA-N                                                                                                                 
50K SMILES_CANONICAL CACTVS               3.385 "NC(=N)c1ccc2[nH]c(cc2c1)c3cccc(n3)C4(O)CCCCC4"                                                                                             
50K SMILES           CACTVS               3.385 "NC(=N)c1ccc2[nH]c(cc2c1)c3cccc(n3)C4(O)CCCCC4"                                                                                             
50K SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C(/c1ccc2c(c1)cc([nH]2)c3cccc(n3)C4(CCCCC4)O)\N"                                                                                     
50K SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(nc(c1)C2(CCCCC2)O)c3cc4cc(ccc4[nH]3)C(=N)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 
50K "SYSTEMATIC NAME" ACDLabs              12.01 "2-[6-(1-hydroxycyclohexyl)pyridin-2-yl]-1H-indole-5-carboximidamide"  
50K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[6-(1-oxidanylcyclohexyl)pyridin-2-yl]-1H-indole-5-carboximidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
50K "Create component" 2015-07-08 RCSB 
50K "Initial release"  2016-07-06 RCSB 
# 
