data_87C # _chem_comp.id 87C _chem_comp.name "3-[2-oxidanylidene-3-[(2R,3R)-3-oxidanylpiperidin-2-yl]propyl]-5,6,7,8-tetrahydroquinazolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H23 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-27 _chem_comp.pdbx_modified_date 2018-03-02 _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 305.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 87C _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 5XIK _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 87C N10 N1 N 0 1 N N N 2.851 3.147 31.519 -3.132 1.389 1.250 N10 87C 1 87C C11 C1 C 0 1 N N N 3.800 2.722 32.432 -3.816 0.377 0.692 C11 87C 2 87C C12 C2 C 0 1 N N N 5.075 2.409 31.987 -3.308 -0.250 -0.395 C12 87C 3 87C C13 C3 C 0 1 N N N 6.164 1.954 32.921 -4.010 -1.381 -1.094 C13 87C 4 87C C14 C4 C 0 1 N N N 5.557 1.433 34.193 -5.085 -1.986 -0.192 C14 87C 5 87C C15 C5 C 0 1 N N N 4.632 2.478 34.750 -5.961 -0.847 0.344 C15 87C 6 87C C16 C6 C 0 1 N N N 3.407 2.577 33.879 -5.128 -0.016 1.319 C16 87C 7 87C O18 O1 O 0 1 N N N 6.453 2.302 30.235 -1.564 -0.368 -1.875 O18 87C 8 87C C17 C7 C 0 1 N N N 5.357 2.561 30.651 -2.058 0.177 -0.902 C17 87C 9 87C C09 C8 C 0 1 N N N 3.137 3.293 30.274 -1.983 1.787 0.781 C09 87C 10 87C N08 N2 N 0 1 N N N 4.355 2.975 29.791 -1.421 1.198 -0.292 N08 87C 11 87C C07 C9 C 0 1 N N N 4.615 3.127 28.354 -0.126 1.663 -0.795 C07 87C 12 87C C06 C10 C 0 1 N N N 4.741 1.761 27.659 0.980 0.900 -0.113 C06 87C 13 87C O19 O2 O 0 1 N N N 4.048 0.818 27.941 0.715 0.055 0.707 O19 87C 14 87C C05 C11 C 0 1 N N N 5.771 1.717 26.533 2.418 1.193 -0.456 C05 87C 15 87C C04 C12 C 0 1 N N R 5.434 0.707 25.430 3.334 0.287 0.370 C04 87C 16 87C C20 C13 C 0 1 N N R 4.292 1.166 24.507 4.794 0.669 0.116 C20 87C 17 87C O22 O3 O 0 1 N N N 3.734 2.405 24.909 5.089 0.527 -1.275 O22 87C 18 87C C21 C14 C 0 1 N N N 3.214 0.118 24.422 5.707 -0.253 0.929 C21 87C 19 87C C01 C15 C 0 1 N N N 3.826 -1.176 23.930 5.428 -1.707 0.540 C01 87C 20 87C C02 C16 C 0 1 N N N 5.069 -1.545 24.726 3.950 -2.020 0.781 C02 87C 21 87C N03 N3 N 0 1 N N N 5.291 -0.678 25.888 3.118 -1.112 -0.019 N03 87C 22 87C H1 H1 H 0 1 N N N 6.747 1.155 32.440 -4.476 -1.007 -2.006 H1 87C 23 87C H2 H2 H 0 1 N N N 6.825 2.802 33.152 -3.283 -2.151 -1.352 H2 87C 24 87C H3 H3 H 0 1 N N N 4.992 0.513 33.984 -5.698 -2.681 -0.765 H3 87C 25 87C H4 H4 H 0 1 N N N 6.353 1.217 34.921 -4.614 -2.510 0.640 H4 87C 26 87C H5 H5 H 0 1 N N N 5.147 3.450 34.771 -6.293 -0.219 -0.482 H5 87C 27 87C H6 H6 H 0 1 N N N 4.335 2.198 35.771 -6.826 -1.262 0.861 H6 87C 28 87C H7 H7 H 0 1 N N N 2.816 3.453 34.183 -4.936 -0.602 2.217 H7 87C 29 87C H8 H8 H 0 1 N N N 2.802 1.667 34.000 -5.682 0.883 1.589 H8 87C 30 87C H9 H9 H 0 1 N N N 2.386 3.679 29.601 -1.471 2.607 1.263 H9 87C 31 87C H10 H10 H 0 1 N N N 5.552 3.686 28.217 -0.073 1.497 -1.871 H10 87C 32 87C H11 H11 H 0 1 N N N 3.785 3.686 27.897 -0.017 2.727 -0.585 H11 87C 33 87C H12 H12 H 0 1 N N N 6.746 1.448 26.965 2.584 1.006 -1.517 H12 87C 34 87C H13 H13 H 0 1 N N N 5.834 2.718 26.080 2.641 2.236 -0.232 H13 87C 35 87C H14 H14 H 0 1 N N N 6.323 0.703 24.782 3.106 0.409 1.429 H14 87C 36 87C H15 H15 H 0 1 N N N 4.718 1.284 23.500 4.957 1.704 0.419 H15 87C 37 87C H16 H16 H 0 1 N N N 4.420 3.060 24.960 6.000 0.753 -1.509 H16 87C 38 87C H17 H17 H 0 1 N N N 2.433 0.447 23.721 6.749 -0.012 0.718 H17 87C 39 87C H18 H18 H 0 1 N N N 2.771 -0.038 25.417 5.509 -0.115 1.992 H18 87C 40 87C H19 H19 H 0 1 N N N 3.085 -1.983 24.031 5.663 -1.853 -0.515 H19 87C 41 87C H20 H20 H 0 1 N N N 4.101 -1.061 22.871 6.044 -2.371 1.146 H20 87C 42 87C H21 H21 H 0 1 N N N 4.963 -2.582 25.079 3.745 -3.051 0.492 H21 87C 43 87C H22 H22 H 0 1 N N N 5.943 -1.471 24.063 3.718 -1.888 1.838 H22 87C 44 87C H23 H23 H 0 1 N N N 4.512 -0.746 26.511 3.286 -1.243 -1.005 H23 87C 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 87C C01 C21 SING N N 1 87C C01 C02 SING N N 2 87C C21 C20 SING N N 3 87C C20 O22 SING N N 4 87C C20 C04 SING N N 5 87C C02 N03 SING N N 6 87C C04 N03 SING N N 7 87C C04 C05 SING N N 8 87C C05 C06 SING N N 9 87C C06 O19 DOUB N N 10 87C C06 C07 SING N N 11 87C C07 N08 SING N N 12 87C N08 C09 SING N N 13 87C N08 C17 SING N N 14 87C O18 C17 DOUB N N 15 87C C09 N10 DOUB N N 16 87C C17 C12 SING N N 17 87C N10 C11 SING N N 18 87C C12 C11 DOUB N N 19 87C C12 C13 SING N N 20 87C C11 C16 SING N N 21 87C C13 C14 SING N N 22 87C C16 C15 SING N N 23 87C C14 C15 SING N N 24 87C C13 H1 SING N N 25 87C C13 H2 SING N N 26 87C C14 H3 SING N N 27 87C C14 H4 SING N N 28 87C C15 H5 SING N N 29 87C C15 H6 SING N N 30 87C C16 H7 SING N N 31 87C C16 H8 SING N N 32 87C C09 H9 SING N N 33 87C C07 H10 SING N N 34 87C C07 H11 SING N N 35 87C C05 H12 SING N N 36 87C C05 H13 SING N N 37 87C C04 H14 SING N N 38 87C C20 H15 SING N N 39 87C O22 H16 SING N N 40 87C C21 H17 SING N N 41 87C C21 H18 SING N N 42 87C C01 H19 SING N N 43 87C C01 H20 SING N N 44 87C C02 H21 SING N N 45 87C C02 H22 SING N N 46 87C N03 H23 SING N N 47 # 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 87C InChI InChI 1.03 "InChI=1S/C16H23N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h10,14-15,17,21H,1-9H2/t14-,15-/m1/s1" 87C InChIKey InChI 1.03 ZMMDIKHKFCGQDK-HUUCEWRRSA-N 87C SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1CCCN[C@@H]1CC(=O)CN2C=NC3=C(CCCC3)C2=O" 87C SMILES CACTVS 3.385 "O[CH]1CCCN[CH]1CC(=O)CN2C=NC3=C(CCCC3)C2=O" 87C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCC2=C(C1)C(=O)N(C=N2)CC(=O)C[C@@H]3[C@@H](CCCN3)O" 87C SMILES "OpenEye OEToolkits" 2.0.6 "C1CCC2=C(C1)C(=O)N(C=N2)CC(=O)CC3C(CCCN3)O" # 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 87C "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[2-oxidanylidene-3-[(2~{R},3~{R})-3-oxidanylpiperidin-2-yl]propyl]-5,6,7,8-tetrahydroquinazolin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 87C "Create component" 2017-04-27 RCSB 87C "Initial release" 2018-03-07 RCSB #