data_HKK
# 
_chem_comp.id                                    HKK 
_chem_comp.name                                  "~{N}-[2-chloranyl-5-(3,6-dihydro-2~{H}-pyran-4-yl)pyridin-3-yl]methanesulfonamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H13 Cl N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-12-12 
_chem_comp.pdbx_modified_date                    2018-12-21 
_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                        288.751 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HKK 
_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        6Q73 
_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 
HKK N1  N1  N  0 1 Y N N -11.370 -29.238 24.563 0.255  -2.598 0.348  N1  HKK 1  
HKK C4  C1  C  0 1 Y N N -10.177 -29.077 25.140 -0.966 -2.104 0.340  C4  HKK 2  
HKK C5  C2  C  0 1 Y N N -11.415 -29.947 23.455 1.308  -1.859 0.058  C5  HKK 3  
HKK C6  C3  C  0 1 N N N -7.692  -29.409 25.339 -2.565 -0.217 0.015  C6  HKK 4  
HKK C7  C4  C  0 1 N N N -6.600  -30.232 25.181 -2.880 0.716  0.890  C7  HKK 5  
HKK C8  C5  C  0 1 N N N -5.346  -29.971 25.945 -4.249 1.331  0.960  C8  HKK 6  
HKK C10 C6  C  0 1 N N N -7.617  -28.203 26.270 -3.551 -0.739 -0.993 C10 HKK 7  
HKK CL  CL1 CL 0 0 N N N -13.003 -30.222 22.807 2.890  -2.574 0.086  CL  HKK 8  
HKK C1  C7  C  0 1 Y N N -10.310 -30.527 22.820 1.169  -0.513 -0.272 C1  HKK 9  
HKK N   N2  N  0 1 N N N -10.457 -31.259 21.605 2.293  0.260  -0.579 N   HKK 10 
HKK S   S1  S  0 1 N N N -9.312  -31.951 20.681 2.350  1.852  -0.128 S   HKK 11 
HKK O   O1  O  0 1 N N N -8.206  -31.047 20.585 3.646  2.281  -0.520 O   HKK 12 
HKK O1  O2  O  0 1 N N N -9.967  -32.361 19.481 1.183  2.422  -0.706 O1  HKK 13 
HKK C   C8  C  0 1 N N N -8.783  -33.385 21.538 2.211  1.816  1.681  C   HKK 14 
HKK C3  C9  C  0 1 Y N N -9.001  -29.621 24.638 -1.192 -0.765 0.022  C3  HKK 15 
HKK C2  C10 C  0 1 Y N N -9.074  -30.352 23.452 -0.100 0.051  -0.292 C2  HKK 16 
HKK C9  C11 C  0 1 N N N -6.445  -28.283 27.179 -4.971 -0.354 -0.570 C9  HKK 17 
HKK O2  O3  O  0 1 N N N -5.269  -28.635 26.434 -4.982 1.038  -0.231 O2  HKK 18 
HKK H1  H1  H  0 1 N N N -10.123 -28.492 26.046 -1.802 -2.744 0.584  H1  HKK 19 
HKK H2  H2  H  0 1 N N N -6.651  -31.070 24.501 -2.125 1.052  1.584  H2  HKK 20 
HKK H3  H3  H  0 1 N N N -5.304  -30.662 26.800 -4.783 0.926  1.821  H3  HKK 21 
HKK H4  H4  H  0 1 N N N -4.486  -30.154 25.284 -4.155 2.411  1.071  H4  HKK 22 
HKK H5  H5  H  0 1 N N N -7.536  -27.289 25.663 -3.334 -0.308 -1.970 H5  HKK 23 
HKK H6  H6  H  0 1 N N N -8.535  -28.162 26.875 -3.471 -1.825 -1.050 H6  HKK 24 
HKK H7  H7  H  0 1 N N N -10.924 -30.625 20.988 3.039  -0.136 -1.056 H7  HKK 25 
HKK H8  H8  H  0 1 N N N -8.275  -33.090 22.468 3.041  1.245  2.097  H8  HKK 26 
HKK H9  H9  H  0 1 N N N -9.655  -34.010 21.779 2.240  2.835  2.068  H9  HKK 27 
HKK H10 H10 H  0 1 N N N -8.087  -33.955 20.905 1.269  1.347  1.964  H10 HKK 28 
HKK H11 H11 H  0 1 N N N -8.180  -30.781 23.024 -0.240 1.092  -0.544 H11 HKK 29 
HKK H12 H12 H  0 1 N N N -6.291  -27.307 27.662 -5.661 -0.536 -1.393 H12 HKK 30 
HKK H13 H13 H  0 1 N N N -6.632  -29.047 27.948 -5.269 -0.947 0.295  H13 HKK 31 
# 
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 
HKK O1  S   DOUB N N 1  
HKK O   S   DOUB N N 2  
HKK S   C   SING N N 3  
HKK S   N   SING N N 4  
HKK N   C1  SING N N 5  
HKK CL  C5  SING N N 6  
HKK C1  C2  DOUB Y N 7  
HKK C1  C5  SING Y N 8  
HKK C2  C3  SING Y N 9  
HKK C5  N1  DOUB Y N 10 
HKK N1  C4  SING Y N 11 
HKK C3  C4  DOUB Y N 12 
HKK C3  C6  SING N N 13 
HKK C7  C6  DOUB N N 14 
HKK C7  C8  SING N N 15 
HKK C6  C10 SING N N 16 
HKK C8  O2  SING N N 17 
HKK C10 C9  SING N N 18 
HKK O2  C9  SING N N 19 
HKK C4  H1  SING N N 20 
HKK C7  H2  SING N N 21 
HKK C8  H3  SING N N 22 
HKK C8  H4  SING N N 23 
HKK C10 H5  SING N N 24 
HKK C10 H6  SING N N 25 
HKK N   H7  SING N N 26 
HKK C   H8  SING N N 27 
HKK C   H9  SING N N 28 
HKK C   H10 SING N N 29 
HKK C2  H11 SING N N 30 
HKK C9  H12 SING N N 31 
HKK C9  H13 SING N N 32 
# 
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 
HKK InChI            InChI                1.03  "InChI=1S/C11H13ClN2O3S/c1-18(15,16)14-10-6-9(7-13-11(10)12)8-2-4-17-5-3-8/h2,6-7,14H,3-5H2,1H3" 
HKK InChIKey         InChI                1.03  PGVPPOVJVOILFT-UHFFFAOYSA-N                                                                      
HKK SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)Nc1cc(cnc1Cl)C2=CCOCC2"                                                             
HKK SMILES           CACTVS               3.385 "C[S](=O)(=O)Nc1cc(cnc1Cl)C2=CCOCC2"                                                             
HKK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)Nc1cc(cnc1Cl)C2=CCOCC2"                                                               
HKK SMILES           "OpenEye OEToolkits" 2.0.6 "CS(=O)(=O)Nc1cc(cnc1Cl)C2=CCOCC2"                                                               
# 
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 
HKK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[2-chloranyl-5-(3,6-dihydro-2~{H}-pyran-4-yl)pyridin-3-yl]methanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HKK "Create component" 2018-12-12 EBI  
HKK "Initial release"  2018-12-26 RCSB 
# 
