data_KU6
# 
_chem_comp.id                                    KU6 
_chem_comp.name                                  "(4R)-6-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H15 Cl N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-14 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        318.758 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KU6 
_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        7GBE 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
KU6 N1  N1  N  0 1 Y N N N N N 8.200  -0.096 17.971 2.453  -1.133 -1.602 N1  KU6 1  
KU6 N3  N2  N  0 1 Y N N N N N 6.431  0.592  19.091 3.505  -0.220 0.039  N3  KU6 2  
KU6 C4  C1  C  0 1 N N N N N N 9.153  0.967  23.884 -3.373 -2.672 1.013  C4  KU6 3  
KU6 C5  C2  C  0 1 N N N N N N 8.635  -0.378 23.437 -1.962 -2.786 0.422  C5  KU6 4  
KU6 C6  C3  C  0 1 N N R N N N 9.504  -0.912 22.281 -1.214 -1.482 0.711  C6  KU6 5  
KU6 C7  C4  C  0 1 N N N N N N 9.126  -0.168 20.999 0.059  -1.445 -0.094 C7  KU6 6  
KU6 C8  C5  C  0 1 Y N N N N N 7.610  -0.098 19.153 2.315  -0.760 -0.352 C8  KU6 7  
KU6 C10 C6  C  0 1 N N N N N N 5.564  0.950  20.228 3.835  0.336  1.354  C10 KU6 8  
KU6 C13 C7  C  0 1 Y N N N N N 10.984 -0.650 22.502 -2.080 -0.306 0.334  C13 KU6 9  
KU6 N   N3  N  0 1 N N N N N N 8.063  -0.675 20.324 1.171  -0.889 0.427  N   KU6 10 
KU6 N2  N4  N  0 1 Y N N N N N 7.367  0.591  17.099 3.642  -0.863 -2.009 N2  KU6 11 
KU6 C11 C8  C  0 1 N N N N N N 6.107  1.917  21.220 5.297  0.700  1.620  C11 KU6 12 
KU6 C1  C9  C  0 1 Y N N N N N 13.700 -0.056 22.851 -3.613 1.899  -0.352 C1  KU6 13 
KU6 O1  O1  O  0 1 N N N N N N 9.721  0.833  20.618 0.084  -1.916 -1.212 O1  KU6 14 
KU6 C2  C10 C  0 1 Y N N N N N 12.753 0.553  23.658 -4.212 0.668  -0.178 C2  KU6 15 
KU6 C9  C11 C  0 1 Y N N N N N 6.332  0.982  17.784 4.326  -0.306 -1.049 C9  KU6 16 
KU6 C12 C12 C  0 1 N N N N N N 5.015  2.331  20.289 4.258  1.805  1.414  C12 KU6 17 
KU6 C14 C13 C  0 1 Y N N N N N 11.955 -1.264 21.711 -1.483 0.931  0.157  C14 KU6 18 
KU6 C   C14 C  0 1 Y N N N N N 13.289 -0.961 21.898 -2.246 2.031  -0.186 C   KU6 19 
KU6 O   O2  O  0 1 N N N N N N 10.534 0.902  24.324 -4.071 -1.639 0.317  O   KU6 20 
KU6 C3  C15 C  0 1 Y N N N N N 11.407 0.256  23.481 -3.446 -0.442 0.164  C3  KU6 21 
KU6 CL  CL1 CL 0 0 N N N N N N 14.483 -1.796 20.948 -1.490 3.578  -0.408 CL  KU6 22 
KU6 H1  H1  H  0 1 N N N N N N 9.082  1.672  23.043 -3.900 -3.618 0.889  H1  KU6 23 
KU6 H2  H2  H  0 1 N N N N N N 8.532  1.327  24.717 -3.309 -2.423 2.072  H2  KU6 24 
KU6 H3  H3  H  0 1 N N N N N N 7.595  -0.274 23.094 -1.436 -3.621 0.885  H3  KU6 25 
KU6 H4  H4  H  0 1 N N N N N N 8.674  -1.083 24.280 -2.026 -2.943 -0.654 H4  KU6 26 
KU6 H5  H5  H  0 1 N N N N N N 9.328  -1.990 22.153 -0.973 -1.429 1.772  H5  KU6 27 
KU6 H6  H6  H  0 1 N N N N N N 4.921  0.152  20.627 3.253  -0.055 2.188  H6  KU6 28 
KU6 H7  H7  H  0 1 N N N N N N 7.597  -1.484 20.682 1.172  -0.578 1.346  H7  KU6 29 
KU6 H8  H8  H  0 1 N N N N N N 5.896  1.784  22.291 5.677  0.549  2.630  H8  KU6 30 
KU6 H9  H9  H  0 1 N N N N N N 7.121  2.324  21.094 6.013  0.527  0.817  H9  KU6 31 
KU6 H10 H10 H  0 1 N N N N N N 14.748 0.176  22.968 -4.211 2.758  -0.618 H10 KU6 32 
KU6 H11 H11 H  0 1 N N N N N N 13.059 1.254  24.420 -5.280 0.566  -0.307 H11 KU6 33 
KU6 H12 H12 H  0 1 N N N N N N 5.504  1.541  17.374 5.352  0.027  -1.105 H12 KU6 34 
KU6 H13 H13 H  0 1 N N N N N N 5.225  3.043  19.477 4.291  2.358  0.475  H13 KU6 35 
KU6 H14 H14 H  0 1 N N N N N N 3.999  2.503  20.674 3.955  2.380  2.288  H14 KU6 36 
KU6 H15 H15 H  0 1 N N N N N N 11.664 -1.976 20.953 -0.416 1.037  0.286  H15 KU6 37 
# 
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 
KU6 N2  C9  DOUB Y N 1  
KU6 N2  N1  SING Y N 2  
KU6 C9  N3  SING Y N 3  
KU6 N1  C8  DOUB Y N 4  
KU6 N3  C8  SING Y N 5  
KU6 N3  C10 SING N N 6  
KU6 C8  N   SING N N 7  
KU6 C10 C12 SING N N 8  
KU6 C10 C11 SING N N 9  
KU6 C12 C11 SING N N 10 
KU6 N   C7  SING N N 11 
KU6 O1  C7  DOUB N N 12 
KU6 CL  C   SING N N 13 
KU6 C7  C6  SING N N 14 
KU6 C14 C   DOUB Y N 15 
KU6 C14 C13 SING Y N 16 
KU6 C   C1  SING Y N 17 
KU6 C6  C13 SING N N 18 
KU6 C6  C5  SING N N 19 
KU6 C13 C3  DOUB Y N 20 
KU6 C1  C2  DOUB Y N 21 
KU6 C5  C4  SING N N 22 
KU6 C3  C2  SING Y N 23 
KU6 C3  O   SING N N 24 
KU6 C4  O   SING N N 25 
KU6 C4  H1  SING N N 26 
KU6 C4  H2  SING N N 27 
KU6 C5  H3  SING N N 28 
KU6 C5  H4  SING N N 29 
KU6 C6  H5  SING N N 30 
KU6 C10 H6  SING N N 31 
KU6 N   H7  SING N N 32 
KU6 C11 H8  SING N N 33 
KU6 C11 H9  SING N N 34 
KU6 C1  H10 SING N N 35 
KU6 C2  H11 SING N N 36 
KU6 C9  H12 SING N N 37 
KU6 C12 H13 SING N N 38 
KU6 C12 H14 SING N N 39 
KU6 C14 H15 SING N N 40 
# 
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 
KU6 SMILES           ACDLabs              12.01 "Clc1ccc2OCCC(c2c1)C(=O)Nc1nncn1C1CC1"                                                                                                         
KU6 InChI            InChI                1.06  "InChI=1S/C15H15ClN4O2/c16-9-1-4-13-12(7-9)11(5-6-22-13)14(21)18-15-19-17-8-20(15)10-2-3-10/h1,4,7-8,10-11H,2-3,5-6H2,(H,18,19,21)/t11-/m1/s1" 
KU6 InChIKey         InChI                1.06  MMSFMHOFPDOWCH-LLVKDONJSA-N                                                                                                                    
KU6 SMILES_CANONICAL CACTVS               3.385 "Clc1ccc2OCC[C@@H](C(=O)Nc3nncn3C4CC4)c2c1"                                                                                                    
KU6 SMILES           CACTVS               3.385 "Clc1ccc2OCC[CH](C(=O)Nc3nncn3C4CC4)c2c1"                                                                                                      
KU6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Cl)[C@@H](CCO2)C(=O)Nc3nncn3C4CC4"                                                                                                  
KU6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Cl)C(CCO2)C(=O)Nc3nncn3C4CC4"                                                                                                       
# 
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 
KU6 "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-6-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide"      
KU6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{R})-6-chloranyl-~{N}-(4-cyclopropyl-1,2,4-triazol-3-yl)-3,4-dihydro-2~{H}-chromene-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KU6 "Create component" 2023-08-14 RCSB 
KU6 "Initial release"  2023-11-08 RCSB 
# 
