data_HYV
# 
_chem_comp.id                                    HYV 
_chem_comp.name                                  "[4-(phenylmethyl)piperidin-1-yl]-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H29 N5 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-01-27 
_chem_comp.pdbx_modified_date                    2017-10-20 
_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                        435.585 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HYV 
_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        5MYM 
_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 
HYV C10 C1  C 0 1 N N N 31.772 -12.246 26.326 -2.502 1.599  -2.117 C10 HYV 1  
HYV C13 C2  C 0 1 N N N 28.261 -11.582 24.502 -0.603 2.710  1.024  C13 HYV 2  
HYV C15 C3  C 0 1 N N N 25.813 -12.469 24.792 1.820  2.788  0.425  C15 HYV 3  
HYV C17 C4  C 0 1 Y N N 25.495 -14.055 22.673 3.135  0.843  0.610  C17 HYV 4  
HYV C20 C5  C 0 1 Y N N 25.503 -15.873 20.989 5.042  -0.590 -0.038 C20 HYV 5  
HYV C22 C6  C 0 1 Y N N 26.371 -16.051 18.695 7.054  -1.415 -1.184 C22 HYV 6  
HYV C24 C7  C 0 1 Y N N 26.200 -18.213 18.324 7.283  -3.342 -0.097 C24 HYV 7  
HYV C28 C8  C 0 1 N N N 28.047 -11.758 23.076 -0.353 1.358  1.700  C28 HYV 8  
HYV C01 C9  C 0 1 Y N N 36.524 -7.346  28.933 -7.893 -2.201 1.239  C01 HYV 9  
HYV C02 C10 C 0 1 Y N N 36.905 -8.537  28.372 -8.070 -1.825 -0.080 C02 HYV 10 
HYV C03 C11 C 0 1 Y N N 35.965 -9.389  27.822 -6.971 -1.626 -0.895 C03 HYV 11 
HYV C04 C12 C 0 1 Y N N 34.614 -9.080  27.847 -5.696 -1.803 -0.391 C04 HYV 12 
HYV C05 C13 C 0 1 Y N N 34.225 -7.872  28.403 -5.519 -2.178 0.927  C05 HYV 13 
HYV C06 C14 C 0 1 Y N N 35.181 -7.015  28.945 -6.618 -2.378 1.742  C06 HYV 14 
HYV C07 C15 C 0 1 N N N 33.612 -10.079 27.215 -4.498 -1.585 -1.280 C07 HYV 15 
HYV C08 C16 C 0 1 N N N 32.274 -10.362 27.930 -4.055 -0.124 -1.190 C08 HYV 16 
HYV C09 C17 C 0 1 N N N 31.941 -11.793 27.766 -2.919 0.127  -2.185 C09 HYV 17 
HYV N11 N1  N 0 1 N N N 30.472 -11.659 25.881 -2.169 1.933  -0.725 N11 HYV 18 
HYV C12 C18 C 0 1 N N N 29.581 -12.265 24.916 -0.981 2.489  -0.418 C12 HYV 19 
HYV C14 C19 C 0 1 N N N 27.137 -11.928 25.365 0.675  3.551  1.095  C14 HYV 20 
HYV N16 N2  N 0 1 N N N 25.873 -12.820 23.330 2.020  1.503  1.108  N16 HYV 21 
HYV N18 N3  N 0 1 Y N N 24.634 -15.048 23.028 3.922  1.271  -0.333 N18 HYV 22 
HYV N19 N4  N 0 1 Y N N 24.635 -16.148 22.007 4.894  0.539  -0.663 N19 HYV 23 
HYV N21 N5  N 0 1 Y N N 25.847 -16.620 19.791 6.051  -1.528 -0.262 N21 HYV 24 
HYV C23 C20 C 0 1 Y N N 26.597 -17.037 17.756 7.826  -2.517 -1.104 C23 HYV 25 
HYV C25 C21 C 0 1 Y N N 25.737 -17.937 19.604 6.202  -2.710 0.405  C25 HYV 26 
HYV S26 S1  S 0 1 Y N N 26.204 -14.449 21.278 3.743  -0.724 1.148  S26 HYV 27 
HYV C27 C22 C 0 1 N N N 26.587 -11.691 22.650 0.822  0.659  1.012  C27 HYV 28 
HYV O29 O1  O 0 1 N N N 29.927 -13.267 24.420 -0.216 2.813  -1.302 O29 HYV 29 
HYV C30 C23 C 0 1 N N N 30.121 -10.371 26.599 -3.156 1.648  0.325  C30 HYV 30 
HYV C31 C24 C 0 1 N N N 31.212 -9.561  27.310 -3.567 0.175  0.229  C31 HYV 31 
HYV H1  H1  H 0 1 N N N 31.739 -13.344 26.268 -1.629 1.761  -2.750 H1  HYV 32 
HYV H2  H2  H 0 1 N N N 32.598 -11.870 25.704 -3.323 2.228  -2.460 H2  HYV 33 
HYV H3  H3  H 0 1 N N N 28.437 -10.507 24.652 -1.411 3.231  1.537  H3  HYV 34 
HYV H4  H4  H 0 1 N N N 25.037 -11.702 24.931 1.574  2.608  -0.621 H4  HYV 35 
HYV H5  H5  H 0 1 N N N 25.538 -13.374 25.353 2.735  3.378  0.487  H5  HYV 36 
HYV H6  H6  H 0 1 N N N 26.581 -14.999 18.569 7.199  -0.587 -1.862 H6  HYV 37 
HYV H7  H7  H 0 1 N N N 26.239 -19.187 17.860 7.667  -4.300 0.219  H7  HYV 38 
HYV H8  H8  H 0 1 N N N 28.446 -12.741 22.786 -0.117 1.516  2.752  H8  HYV 39 
HYV H9  H9  H 0 1 N N N 28.598 -10.968 22.545 -1.246 0.739  1.615  H9  HYV 40 
HYV H10 H10 H 0 1 N N N 37.259 -6.678  29.358 -8.751 -2.352 1.877  H10 HYV 41 
HYV H11 H11 H 0 1 N N N 37.949 -8.813  28.359 -9.066 -1.687 -0.473 H11 HYV 42 
HYV H12 H12 H 0 1 N N N 36.289 -10.312 27.365 -7.109 -1.332 -1.925 H12 HYV 43 
HYV H13 H13 H 0 1 N N N 33.181 -7.595  28.416 -4.523 -2.316 1.321  H13 HYV 44 
HYV H14 H14 H 0 1 N N N 34.868 -6.078  29.381 -6.480 -2.667 2.773  H14 HYV 45 
HYV H15 H15 H 0 1 N N N 33.366 -9.696  26.214 -3.683 -2.233 -0.956 H15 HYV 46 
HYV H16 H16 H 0 1 N N N 34.135 -11.042 27.121 -4.762 -1.822 -2.310 H16 HYV 47 
HYV H17 H17 H 0 1 N N N 32.370 -10.113 28.997 -4.897 0.526  -1.429 H17 HYV 48 
HYV H18 H18 H 0 1 N N N 30.999 -11.989 28.299 -3.260 -0.109 -3.193 H18 HYV 49 
HYV H19 H19 H 0 1 N N N 32.749 -12.387 28.219 -2.068 -0.505 -1.932 H19 HYV 50 
HYV H20 H20 H 0 1 N N N 27.507 -12.693 26.064 0.517  4.497  0.578  H20 HYV 51 
HYV H21 H21 H 0 1 N N N 26.882 -11.015 25.923 0.927  3.743  2.138  H21 HYV 52 
HYV H22 H22 H 0 1 N N N 27.007 -16.904 16.766 8.698  -2.732 -1.704 H22 HYV 53 
HYV H23 H23 H 0 1 N N N 25.358 -18.655 20.316 5.562  -3.079 1.193  H23 HYV 54 
HYV H24 H24 H 0 1 N N N 26.149 -10.730 22.956 1.011  -0.297 1.500  H24 HYV 55 
HYV H25 H25 H 0 1 N N N 26.508 -11.799 21.558 0.580  0.489  -0.037 H25 HYV 56 
HYV H26 H26 H 0 1 N N N 29.669 -9.704  25.850 -2.716 1.842  1.303  H26 HYV 57 
HYV H27 H27 H 0 1 N N N 29.370 -10.628 27.361 -4.032 2.281  0.184  H27 HYV 58 
HYV H28 H28 H 0 1 N N N 31.677 -8.892  26.571 -4.369 -0.026 0.940  H28 HYV 59 
HYV H29 H29 H 0 1 N N N 30.733 -8.961  28.098 -2.709 -0.457 0.460  H29 HYV 60 
# 
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 
HYV C23 C24 SING Y N 1  
HYV C23 C22 DOUB Y N 2  
HYV C24 C25 DOUB Y N 3  
HYV C22 N21 SING Y N 4  
HYV C25 N21 SING Y N 5  
HYV N21 C20 SING N N 6  
HYV C20 S26 SING Y N 7  
HYV C20 N19 DOUB Y N 8  
HYV S26 C17 SING Y N 9  
HYV N19 N18 SING Y N 10 
HYV C27 C28 SING N N 11 
HYV C27 N16 SING N N 12 
HYV C17 N18 DOUB Y N 13 
HYV C17 N16 SING N N 14 
HYV C28 C13 SING N N 15 
HYV N16 C15 SING N N 16 
HYV O29 C12 DOUB N N 17 
HYV C13 C12 SING N N 18 
HYV C13 C14 SING N N 19 
HYV C15 C14 SING N N 20 
HYV C12 N11 SING N N 21 
HYV N11 C10 SING N N 22 
HYV N11 C30 SING N N 23 
HYV C10 C09 SING N N 24 
HYV C30 C31 SING N N 25 
HYV C07 C04 SING N N 26 
HYV C07 C08 SING N N 27 
HYV C31 C08 SING N N 28 
HYV C09 C08 SING N N 29 
HYV C03 C04 DOUB Y N 30 
HYV C03 C02 SING Y N 31 
HYV C04 C05 SING Y N 32 
HYV C02 C01 DOUB Y N 33 
HYV C05 C06 DOUB Y N 34 
HYV C01 C06 SING Y N 35 
HYV C10 H1  SING N N 36 
HYV C10 H2  SING N N 37 
HYV C13 H3  SING N N 38 
HYV C15 H4  SING N N 39 
HYV C15 H5  SING N N 40 
HYV C22 H6  SING N N 41 
HYV C24 H7  SING N N 42 
HYV C28 H8  SING N N 43 
HYV C28 H9  SING N N 44 
HYV C01 H10 SING N N 45 
HYV C02 H11 SING N N 46 
HYV C03 H12 SING N N 47 
HYV C05 H13 SING N N 48 
HYV C06 H14 SING N N 49 
HYV C07 H15 SING N N 50 
HYV C07 H16 SING N N 51 
HYV C08 H17 SING N N 52 
HYV C09 H18 SING N N 53 
HYV C09 H19 SING N N 54 
HYV C14 H20 SING N N 55 
HYV C14 H21 SING N N 56 
HYV C23 H22 SING N N 57 
HYV C25 H23 SING N N 58 
HYV C27 H24 SING N N 59 
HYV C27 H25 SING N N 60 
HYV C30 H26 SING N N 61 
HYV C30 H27 SING N N 62 
HYV C31 H28 SING N N 63 
HYV C31 H29 SING N N 64 
# 
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 
HYV InChI            InChI                1.03  "InChI=1S/C24H29N5OS/c30-22(27-14-8-20(9-15-27)18-19-6-2-1-3-7-19)21-10-16-29(17-11-21)24-26-25-23(31-24)28-12-4-5-13-28/h1-7,12-13,20-21H,8-11,14-18H2" 
HYV InChIKey         InChI                1.03  QREVWNVSFCZWGU-UHFFFAOYSA-N                                                                                                                              
HYV SMILES_CANONICAL CACTVS               3.385 "O=C(C1CCN(CC1)c2sc(nn2)n3cccc3)N4CCC(CC4)Cc5ccccc5"                                                                                                     
HYV SMILES           CACTVS               3.385 "O=C(C1CCN(CC1)c2sc(nn2)n3cccc3)N4CCC(CC4)Cc5ccccc5"                                                                                                     
HYV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC2CCN(CC2)C(=O)C3CCN(CC3)c4nnc(s4)n5cccc5"                                                                                                   
HYV SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC2CCN(CC2)C(=O)C3CCN(CC3)c4nnc(s4)n5cccc5"                                                                                                   
# 
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 
HYV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[4-(phenylmethyl)piperidin-1-yl]-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HYV "Create component" 2017-01-27 EBI  
HYV "Initial release"  2017-10-25 RCSB 
# 
