data_6KO
# 
_chem_comp.id                                    6KO 
_chem_comp.name                                  "[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 2-methoxybenzoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H19 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-04-22 
_chem_comp.pdbx_modified_date                    2016-05-20 
_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                        353.375 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6KO 
_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        5JHU 
_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 
6KO C4  C1  C 0 1 Y N N -30.925 -16.770 15.719 -2.705 -0.685 -1.542 C4  6KO 1  
6KO C5  C2  C 0 1 Y N N -30.726 -17.417 16.922 -2.977 -0.094 -0.305 C5  6KO 2  
6KO C6  C3  C 0 1 Y N N -31.801 -17.799 17.701 -4.154 0.649  -0.135 C6  6KO 3  
6KO C8  C4  C 0 1 N N N -32.727 -19.231 19.210 -5.647 1.968  1.159  C8  6KO 4  
6KO C13 C5  C 0 1 N N R -26.340 -17.781 15.357 1.204  -1.919 1.416  C13 6KO 5  
6KO C15 C6  C 0 1 N N N -24.725 -15.999 15.522 1.777  -3.500 -0.326 C15 6KO 6  
6KO C20 C7  C 0 1 Y N N -22.988 -21.360 15.273 3.128  1.936  1.842  C20 6KO 7  
6KO C22 C8  C 0 1 Y N N -25.238 -21.969 15.354 3.899  1.781  -0.333 C22 6KO 8  
6KO C24 C9  C 0 1 Y N N -27.375 -21.837 15.501 4.316  1.087  -2.349 C24 6KO 9  
6KO C9  C10 C 0 1 N N N -29.346 -17.696 17.365 -2.032 -0.251 0.816  C9  6KO 10 
6KO O10 O1  O 0 1 N N N -29.020 -17.994 18.513 -2.271 0.265  1.890  O10 6KO 11 
6KO O11 O2  O 0 1 N N N -28.543 -17.538 16.273 -0.901 -0.966 0.648  O11 6KO 12 
6KO C12 C11 C 0 1 N N N -27.174 -17.793 16.616 -0.017 -1.078 1.794  C12 6KO 13 
6KO C14 C12 C 0 1 N N N -26.107 -16.336 15.000 0.747  -3.263 0.810  C14 6KO 14 
6KO C16 C13 C 0 1 N N N -23.962 -17.292 15.427 2.024  -2.056 -0.828 C16 6KO 15 
6KO N17 N1  N 0 1 N N N -25.000 -18.260 15.656 1.992  -1.223 0.389  N17 6KO 16 
6KO C18 C14 C 0 1 Y N N -24.634 -19.613 15.509 2.599  0.004  0.538  C18 6KO 17 
6KO C19 C15 C 0 1 Y N N -23.312 -20.025 15.401 2.501  0.698  1.728  C19 6KO 18 
6KO N21 N2  N 0 1 Y N N -23.848 -22.384 15.237 3.800  2.439  0.827  N21 6KO 19 
6KO N23 N3  N 0 1 Y N N -26.335 -22.731 15.362 4.507  2.070  -1.479 N23 6KO 20 
6KO N25 N4  N 0 1 Y N N -26.982 -20.606 15.575 3.588  0.146  -1.797 N25 6KO 21 
6KO N26 N5  N 0 1 Y N N -25.622 -20.700 15.484 3.300  0.563  -0.492 N26 6KO 22 
6KO C1  C16 C 0 1 Y N N -33.084 -17.522 17.268 -5.036 0.789  -1.196 C1  6KO 23 
6KO C2  C17 C 0 1 Y N N -33.286 -16.875 16.064 -4.756 0.199  -2.412 C2  6KO 24 
6KO C3  C18 C 0 1 Y N N -32.210 -16.498 15.287 -3.591 -0.530 -2.586 C3  6KO 25 
6KO O7  O3  O 0 1 N N N -31.570 -18.448 18.909 -4.429 1.227  1.061  O7  6KO 26 
6KO H1  H1  H 0 1 N N N -30.078 -16.477 15.116 -1.801 -1.258 -1.680 H1  6KO 27 
6KO H2  H2  H 0 1 N N N -32.575 -19.759 20.163 -5.744 2.376  2.165  H2  6KO 28 
6KO H3  H3  H 0 1 N N N -33.604 -18.572 19.291 -5.635 2.783  0.435  H3  6KO 29 
6KO H4  H4  H 0 1 N N N -32.892 -19.965 18.407 -6.490 1.309  0.951  H4  6KO 30 
6KO H5  H5  H 0 1 N N N -26.821 -18.337 14.538 1.819  -2.098 2.298  H5  6KO 31 
6KO H6  H6  H 0 1 N N N -24.253 -15.223 14.902 2.694  -3.941 0.064  H6  6KO 32 
6KO H7  H7  H 0 1 N N N -24.777 -15.654 16.565 1.352  -4.121 -1.115 H7  6KO 33 
6KO H8  H8  H 0 1 N N N -21.938 -21.602 15.194 3.059  2.490  2.767  H8  6KO 34 
6KO H9  H9  H 0 1 N N N -28.413 -22.134 15.544 4.700  1.065  -3.358 H9  6KO 35 
6KO H10 H10 H 0 1 N N N -27.093 -18.776 17.102 -0.548 -1.557 2.617  H10 6KO 36 
6KO H11 H11 H 0 1 N N N -26.815 -17.013 17.303 0.308  -0.084 2.101  H11 6KO 37 
6KO H12 H12 H 0 1 N N N -26.148 -16.200 13.909 0.802  -4.060 1.553  H12 6KO 38 
6KO H13 H13 H 0 1 N N N -26.864 -15.697 15.478 -0.262 -3.181 0.405  H13 6KO 39 
6KO H14 H14 H 0 1 N N N -23.508 -17.418 14.433 2.999  -1.984 -1.311 H14 6KO 40 
6KO H15 H15 H 0 1 N N N -23.179 -17.353 16.198 1.235  -1.753 -1.516 H15 6KO 41 
6KO H16 H16 H 0 1 N N N -22.524 -19.287 15.418 1.946  0.287  2.559  H16 6KO 42 
6KO H17 H17 H 0 1 N N N -33.931 -17.812 17.872 -5.944 1.360  -1.070 H17 6KO 43 
6KO H18 H18 H 0 1 N N N -34.291 -16.663 15.730 -5.447 0.311  -3.235 H18 6KO 44 
6KO H19 H19 H 0 1 N N N -32.371 -15.993 14.346 -3.380 -0.988 -3.541 H19 6KO 45 
# 
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 
6KO C14 C13 SING N N 1  
6KO C14 C15 SING N N 2  
6KO N21 C20 DOUB Y N 3  
6KO N21 C22 SING Y N 4  
6KO C20 C19 SING Y N 5  
6KO C3  C4  DOUB Y N 6  
6KO C3  C2  SING Y N 7  
6KO C22 N23 DOUB Y N 8  
6KO C22 N26 SING Y N 9  
6KO C13 N17 SING N N 10 
6KO C13 C12 SING N N 11 
6KO N23 C24 SING Y N 12 
6KO C19 C18 DOUB Y N 13 
6KO C16 C15 SING N N 14 
6KO C16 N17 SING N N 15 
6KO N26 C18 SING Y N 16 
6KO N26 N25 SING Y N 17 
6KO C24 N25 DOUB Y N 18 
6KO C18 N17 SING N N 19 
6KO C4  C5  SING Y N 20 
6KO C2  C1  DOUB Y N 21 
6KO O11 C12 SING N N 22 
6KO O11 C9  SING N N 23 
6KO C5  C9  SING N N 24 
6KO C5  C6  DOUB Y N 25 
6KO C1  C6  SING Y N 26 
6KO C9  O10 DOUB N N 27 
6KO C6  O7  SING N N 28 
6KO O7  C8  SING N N 29 
6KO C4  H1  SING N N 30 
6KO C8  H2  SING N N 31 
6KO C8  H3  SING N N 32 
6KO C8  H4  SING N N 33 
6KO C13 H5  SING N N 34 
6KO C15 H6  SING N N 35 
6KO C15 H7  SING N N 36 
6KO C20 H8  SING N N 37 
6KO C24 H9  SING N N 38 
6KO C12 H10 SING N N 39 
6KO C12 H11 SING N N 40 
6KO C14 H12 SING N N 41 
6KO C14 H13 SING N N 42 
6KO C16 H14 SING N N 43 
6KO C16 H15 SING N N 44 
6KO C19 H16 SING N N 45 
6KO C1  H17 SING N N 46 
6KO C2  H18 SING N N 47 
6KO C3  H19 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 
6KO SMILES           ACDLabs              12.01 "c4c(C(=O)OCC1N(CCC1)c3ccnc2ncnn23)c(OC)ccc4"                                                                                                      
6KO InChI            InChI                1.03  "InChI=1S/C18H19N5O3/c1-25-15-7-3-2-6-14(15)17(24)26-11-13-5-4-10-22(13)16-8-9-19-18-20-12-21-23(16)18/h2-3,6-9,12-13H,4-5,10-11H2,1H3/t13-/m1/s1" 
6KO InChIKey         InChI                1.03  QRTGQCHFTKWKOO-CYBMUJFWSA-N                                                                                                                        
6KO SMILES_CANONICAL CACTVS               3.385 "COc1ccccc1C(=O)OC[C@H]2CCCN2c3ccnc4ncnn34"                                                                                                        
6KO SMILES           CACTVS               3.385 "COc1ccccc1C(=O)OC[CH]2CCCN2c3ccnc4ncnn34"                                                                                                         
6KO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COc1ccccc1C(=O)OC[C@H]2CCCN2c3ccnc4n3ncn4"                                                                                                        
6KO SMILES           "OpenEye OEToolkits" 2.0.4 "COc1ccccc1C(=O)OCC2CCCN2c3ccnc4n3ncn4"                                                                                                            
# 
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 
6KO "SYSTEMATIC NAME" ACDLabs              12.01 "[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 2-methoxybenzoate"    
6KO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 2-methoxybenzoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6KO "Create component" 2016-04-22 RCSB 
6KO "Initial release"  2016-05-25 RCSB 
# 
