data_KRW
# 
_chem_comp.id                                    KRW 
_chem_comp.name                                  "2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 N8 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-08-16 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        372.383 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KRW 
_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        3ZXZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
KRW O28  O28  O 0 1 N N N 16.311 78.753 -1.175 7.774  2.905  -0.744 O28  KRW 1  
KRW C27  C27  C 0 1 N N N 16.442 79.681 -0.118 6.442  2.518  -0.399 C27  KRW 2  
KRW C26  C26  C 0 1 N N N 17.913 80.057 0.067  6.401  1.011  -0.134 C26  KRW 3  
KRW N12  N12  N 0 1 Y N N 18.088 81.021 1.156  5.036  0.615  0.220  N12  KRW 4  
KRW C11  C11  C 0 1 Y N N 17.861 80.728 2.506  4.308  -0.340 -0.391 C11  KRW 5  
KRW N13  N13  N 0 1 Y N N 18.476 82.233 0.963  4.266  1.158  1.255  N13  KRW 6  
KRW C14  C14  C 0 1 Y N N 18.550 82.841 2.099  3.106  0.558  1.270  C14  KRW 7  
KRW C10  C10  C 0 1 Y N N 18.162 81.920 3.164  3.096  -0.401 0.237  C10  KRW 8  
KRW C1   C1   C 0 1 Y N N 18.110 82.221 4.632  1.977  -1.312 -0.103 C1   KRW 9  
KRW N4   N4   N 0 1 Y N N 18.476 83.488 5.031  0.816  -1.198 0.527  N4   KRW 10 
KRW C5   C5   C 0 1 Y N N 18.414 83.695 6.369  -0.182 -2.014 0.220  C5   KRW 11 
KRW N9   N9   N 0 1 Y N N 18.710 84.824 7.114  -1.470 -2.152 0.674  N9   KRW 12 
KRW N8   N8   N 0 1 Y N N 18.506 84.578 8.367  -2.038 -3.210 -0.052 N8   KRW 13 
KRW N7   N7   N 0 1 Y N N 18.091 83.365 8.554  -1.171 -3.677 -0.878 N7   KRW 14 
KRW C6   C6   C 0 1 Y N N 18.022 82.761 7.272  -0.011 -2.998 -0.773 C6   KRW 15 
KRW N3   N3   N 0 1 Y N N 17.650 81.503 6.929  1.163  -3.103 -1.401 N3   KRW 16 
KRW C2   C2   C 0 1 Y N N 17.702 81.242 5.581  2.147  -2.287 -1.094 C2   KRW 17 
KRW C    C    C 0 1 N N N 19.185 86.105 6.572  -2.124 -1.352 1.713  C    KRW 18 
KRW C16  C16  C 0 1 Y N N 20.652 85.988 6.152  -2.795 -0.160 1.082  C16  KRW 19 
KRW C19  C19  C 0 1 Y N N 21.008 85.766 4.775  -4.086 -0.259 0.663  C19  KRW 20 
KRW C20  C20  C 0 1 Y N N 22.379 85.655 4.376  -4.712 0.851  0.074  C20  KRW 21 
KRW C25  C25  C 0 1 Y N N 22.760 85.432 3.016  -6.046 0.789  -0.372 C25  KRW 22 
KRW C24  C24  C 0 1 Y N N 24.146 85.330 2.687  -6.590 1.909  -0.934 C24  KRW 23 
KRW C23  C23  C 0 1 Y N N 25.106 85.456 3.737  -5.826 3.069  -1.052 C23  KRW 24 
KRW N22  N22  N 0 1 Y N N 24.762 85.669 5.046  -4.584 3.122  -0.636 N22  KRW 25 
KRW C21  C21  C 0 1 Y N N 23.438 85.766 5.364  -3.993 2.062  -0.076 C21  KRW 26 
KRW C18  C18  C 0 1 Y N N 23.074 85.986 6.734  -2.661 2.126  0.369  C18  KRW 27 
KRW C17  C17  C 0 1 Y N N 21.699 86.096 7.124  -2.087 1.032  0.940  C17  KRW 28 
KRW H28  H28  H 0 1 N N N 15.396 78.524 -1.284 7.874  3.849  -0.926 H28  KRW 29 
KRW H271 H271 H 0 0 N N N 15.861 80.585 -0.353 6.129  3.053  0.498  H271 KRW 30 
KRW H272 H272 H 0 0 N N N 16.061 79.232 0.811  5.768  2.761  -1.221 H272 KRW 31 
KRW H261 H261 H 0 0 N N N 18.488 79.148 0.298  6.714  0.476  -1.031 H261 KRW 32 
KRW H262 H262 H 0 0 N N N 18.289 80.501 -0.867 7.075  0.768  0.688  H262 KRW 33 
KRW H11  H11  H 0 1 N N N 17.530 79.795 2.938  4.624  -0.946 -1.227 H11  KRW 34 
KRW H14  H14  H 0 1 N N N 18.851 83.869 2.240  2.296  0.759  1.956  H14  KRW 35 
KRW H2   H2   H 0 1 N N N 17.424 80.260 5.229  3.093  -2.372 -1.607 H2   KRW 36 
KRW HC1  HC1  H 0 1 N N N 18.577 86.377 5.697  -2.870 -1.961 2.225  HC1  KRW 37 
KRW HC2  HC2  H 0 1 N N N 19.088 86.884 7.343  -1.378 -1.012 2.432  HC2  KRW 38 
KRW H19  H19  H 0 1 N N N 20.229 85.682 4.031  -4.626 -1.187 0.781  H19  KRW 39 
KRW H17  H17  H 0 1 N N N 21.450 86.262 8.162  -1.065 1.087  1.285  H17  KRW 40 
KRW H25  H25  H 0 1 N N N 22.008 85.342 2.246  -6.623 -0.118 -0.273 H25  KRW 41 
KRW H24  H24  H 0 1 N N N 24.461 85.161 1.668  -7.610 1.895  -1.287 H24  KRW 42 
KRW H23  H23  H 0 1 N N N 26.154 85.380 3.487  -6.270 3.946  -1.498 H23  KRW 43 
KRW H18  H18  H 0 1 N N N 23.848 86.070 7.483  -2.097 3.040  0.262  H18  KRW 44 
# 
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 
KRW O28 C27  SING N N 1  
KRW C27 C26  SING N N 2  
KRW C26 N12  SING N N 3  
KRW N12 C11  SING Y N 4  
KRW N12 N13  SING Y N 5  
KRW C11 C10  DOUB Y N 6  
KRW N13 C14  DOUB Y N 7  
KRW C14 C10  SING Y N 8  
KRW C10 C1   SING N N 9  
KRW C1  N4   DOUB Y N 10 
KRW C1  C2   SING Y N 11 
KRW N4  C5   SING Y N 12 
KRW C5  N9   SING Y N 13 
KRW C5  C6   DOUB Y N 14 
KRW N9  N8   SING Y N 15 
KRW N9  C    SING N N 16 
KRW N8  N7   DOUB Y N 17 
KRW N7  C6   SING Y N 18 
KRW C6  N3   SING Y N 19 
KRW N3  C2   DOUB Y N 20 
KRW C   C16  SING N N 21 
KRW C16 C19  SING Y N 22 
KRW C16 C17  DOUB Y N 23 
KRW C19 C20  DOUB Y N 24 
KRW C20 C25  SING Y N 25 
KRW C20 C21  SING Y N 26 
KRW C25 C24  DOUB Y N 27 
KRW C24 C23  SING Y N 28 
KRW C23 N22  DOUB Y N 29 
KRW N22 C21  SING Y N 30 
KRW C21 C18  DOUB Y N 31 
KRW C18 C17  SING Y N 32 
KRW O28 H28  SING N N 33 
KRW C27 H271 SING N N 34 
KRW C27 H272 SING N N 35 
KRW C26 H261 SING N N 36 
KRW C26 H262 SING N N 37 
KRW C11 H11  SING N N 38 
KRW C14 H14  SING N N 39 
KRW C2  H2   SING N N 40 
KRW C   HC1  SING N N 41 
KRW C   HC2  SING N N 42 
KRW C19 H19  SING N N 43 
KRW C17 H17  SING N N 44 
KRW C25 H25  SING N N 45 
KRW C24 H24  SING N N 46 
KRW C23 H23  SING N N 47 
KRW C18 H18  SING N N 48 
# 
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 
KRW SMILES           ACDLabs              12.01 "OCCn5ncc(c1nc2c(nc1)nnn2Cc4cc3cccnc3cc4)c5"                                                                                              
KRW InChI            InChI                1.03  "InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2" 
KRW InChIKey         InChI                1.03  PDMUGYOXRHVNMO-UHFFFAOYSA-N                                                                                                               
KRW SMILES_CANONICAL CACTVS               3.385 "OCCn1cc(cn1)c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2"                                                                                              
KRW SMILES           CACTVS               3.385 "OCCn1cc(cn1)c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2"                                                                                              
KRW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc2cc(ccc2nc1)Cn3c4c(ncc(n4)c5cnn(c5)CCO)nn3"                                                                                          
KRW SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc2cc(ccc2nc1)Cn3c4c(ncc(n4)c5cnn(c5)CCO)nn3"                                                                                          
# 
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 
KRW "SYSTEMATIC NAME" ACDLabs              12.01 "2-{4-[1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl]-1H-pyrazol-1-yl}ethanol" 
KRW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[4-[3-(quinolin-6-ylmethyl)-[1,2,3]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KRW "Create component"  2011-08-16 EBI  
KRW "Modify descriptor" 2014-09-05 RCSB 
# 
