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 #