data_RJD # _chem_comp.id RJD _chem_comp.name "(3S,6S)-N~3~-cyclopropyl-N~1~-(cyclopropylmethyl)-3,6-dimethylpiperazine-1,3-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H26 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-12 _chem_comp.pdbx_modified_date 2020-04-03 _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 294.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RJD _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 5QXU _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 RJD C10 C1 C 0 1 N N N 29.693 48.445 -11.057 -4.651 1.426 -0.304 C10 RJD 1 RJD C13 C2 C 0 1 N N N 25.556 46.979 -11.527 -0.094 -0.226 -0.837 C13 RJD 2 RJD C15 C3 C 0 1 N N N 25.537 48.418 -9.421 2.178 -1.005 -0.339 C15 RJD 3 RJD C20 C4 C 0 1 N N N 24.147 49.639 -5.219 5.658 2.617 -0.086 C20 RJD 4 RJD C21 C5 C 0 1 N N N 24.999 50.896 -5.072 4.645 2.851 1.037 C21 RJD 5 RJD C01 C6 C 0 1 N N N 23.548 45.465 -9.747 1.472 -3.544 0.244 C01 RJD 6 RJD C02 C7 C 0 1 N N S 24.972 45.910 -9.400 0.364 -2.656 -0.325 C02 RJD 7 RJD C03 C8 C 0 1 N N N 25.981 44.756 -9.722 -0.820 -2.622 0.647 C03 RJD 8 RJD C05 C9 C 0 1 N N S 26.656 45.955 -11.477 -1.260 -0.288 0.155 C05 RJD 9 RJD C06 C10 C 0 1 N N N 26.712 45.755 -13.053 -0.759 0.077 1.554 C06 RJD 10 RJD C07 C11 C 0 1 N N N 28.124 46.411 -11.371 -2.330 0.685 -0.266 C07 RJD 11 RJD C11 C12 C 0 1 N N N 30.201 48.463 -9.624 -5.681 1.843 0.749 C11 RJD 12 RJD C12 C13 C 0 1 N N N 29.661 49.742 -10.264 -6.087 0.904 -0.389 C12 RJD 13 RJD C18 C14 C 0 1 N N N 25.497 49.867 -7.336 4.008 0.587 -0.107 C18 RJD 14 RJD C19 C15 C 0 1 N N N 25.534 49.697 -5.846 4.226 2.096 -0.226 C19 RJD 15 RJD N04 N1 N 0 1 N N N 26.292 44.655 -11.137 -1.812 -1.649 0.172 N04 RJD 16 RJD N09 N2 N 0 1 N N N 28.364 47.870 -11.199 -3.610 0.481 0.105 N09 RJD 17 RJD N14 N3 N 0 1 N N N 25.336 47.162 -10.084 0.869 -1.285 -0.494 N14 RJD 18 RJD N17 N4 N 0 1 N N N 25.297 48.551 -7.978 2.605 0.273 -0.386 N17 RJD 19 RJD O08 O1 O 0 1 N N N 29.001 45.632 -11.375 -2.041 1.652 -0.938 O08 RJD 20 RJD O16 O2 O 0 1 N N N 25.879 49.331 -10.078 2.974 -1.906 -0.157 O16 RJD 21 RJD H1 H1 H 0 1 N N N 30.424 48.346 -11.873 -4.345 2.177 -1.032 H1 RJD 22 RJD H2 H2 H 0 1 N N N 25.882 47.910 -12.014 -0.466 -0.384 -1.849 H2 RJD 23 RJD H3 H3 H 0 1 N N N 24.659 46.594 -12.034 0.393 0.747 -0.770 H3 RJD 24 RJD H4 H4 H 0 1 N N N 23.253 49.652 -5.860 5.943 3.475 -0.693 H4 RJD 25 RJD H5 H5 H 0 1 N N N 23.964 48.994 -4.347 6.445 1.884 0.092 H5 RJD 26 RJD H6 H6 H 0 1 N N N 25.431 51.157 -4.094 4.766 2.272 1.953 H6 RJD 27 RJD H7 H7 H 0 1 N N N 24.719 51.816 -5.607 4.265 3.864 1.168 H7 RJD 28 RJD H8 H8 H 0 1 N N N 23.316 44.529 -9.217 1.056 -4.515 0.516 H8 RJD 29 RJD H9 H9 H 0 1 N N N 22.835 46.245 -9.441 2.250 -3.680 -0.507 H9 RJD 30 RJD H10 H10 H 0 1 N N N 23.469 45.301 -10.832 1.898 -3.072 1.129 H10 RJD 31 RJD H11 H11 H 0 1 N N N 25.012 46.084 -8.315 0.037 -3.050 -1.287 H11 RJD 32 RJD H12 H12 H 0 1 N N N 25.542 43.803 -9.390 -1.276 -3.611 0.699 H12 RJD 33 RJD H13 H13 H 0 1 N N N 26.914 44.942 -9.170 -0.469 -2.330 1.637 H13 RJD 34 RJD H14 H14 H 0 1 N N N 27.483 45.011 -13.302 -0.347 1.086 1.541 H14 RJD 35 RJD H15 H15 H 0 1 N N N 25.734 45.404 -13.413 -1.589 0.032 2.260 H15 RJD 36 RJD H16 H16 H 0 1 N N N 26.958 46.712 -13.535 0.015 -0.628 1.859 H16 RJD 37 RJD H17 H17 H 0 1 N N N 29.628 47.960 -8.831 -5.583 1.413 1.746 H17 RJD 38 RJD H18 H18 H 0 1 N N N 31.277 48.361 -9.420 -6.051 2.867 0.713 H18 RJD 39 RJD H19 H19 H 0 1 N N N 30.348 50.562 -10.521 -6.725 1.310 -1.174 H19 RJD 40 RJD H20 H20 H 0 1 N N N 28.700 50.160 -9.932 -6.256 -0.144 -0.141 H20 RJD 41 RJD H21 H21 H 0 1 N N N 26.448 50.301 -7.679 4.646 0.070 -0.824 H21 RJD 42 RJD H22 H22 H 0 1 N N N 24.668 50.537 -7.608 4.260 0.262 0.903 H22 RJD 43 RJD H23 H23 H 0 1 N N N 26.340 49.098 -5.397 3.569 2.612 -0.926 H23 RJD 44 RJD H24 H24 H 0 1 N N N 25.493 44.358 -11.659 -2.654 -1.691 0.726 H24 RJD 45 RJD H26 H26 H 0 1 N N N 27.575 48.484 -11.180 -3.842 -0.293 0.643 H26 RJD 46 RJD H27 H27 H 0 1 N N N 25.003 47.763 -7.438 1.982 0.984 -0.604 H27 RJD 47 # # 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 RJD C06 C05 SING N N 1 RJD C13 C05 SING N N 2 RJD C13 N14 SING N N 3 RJD C05 C07 SING N N 4 RJD C05 N04 SING N N 5 RJD O08 C07 DOUB N N 6 RJD C07 N09 SING N N 7 RJD N09 C10 SING N N 8 RJD N04 C03 SING N N 9 RJD C10 C12 SING N N 10 RJD C10 C11 SING N N 11 RJD C12 C11 SING N N 12 RJD N14 C15 SING N N 13 RJD N14 C02 SING N N 14 RJD O16 C15 DOUB N N 15 RJD C01 C02 SING N N 16 RJD C03 C02 SING N N 17 RJD C15 N17 SING N N 18 RJD N17 C18 SING N N 19 RJD C18 C19 SING N N 20 RJD C19 C20 SING N N 21 RJD C19 C21 SING N N 22 RJD C20 C21 SING N N 23 RJD C10 H1 SING N N 24 RJD C13 H2 SING N N 25 RJD C13 H3 SING N N 26 RJD C20 H4 SING N N 27 RJD C20 H5 SING N N 28 RJD C21 H6 SING N N 29 RJD C21 H7 SING N N 30 RJD C01 H8 SING N N 31 RJD C01 H9 SING N N 32 RJD C01 H10 SING N N 33 RJD C02 H11 SING N N 34 RJD C03 H12 SING N N 35 RJD C03 H13 SING N N 36 RJD C06 H14 SING N N 37 RJD C06 H15 SING N N 38 RJD C06 H16 SING N N 39 RJD C11 H17 SING N N 40 RJD C11 H18 SING N N 41 RJD C12 H19 SING N N 42 RJD C12 H20 SING N N 43 RJD C18 H21 SING N N 44 RJD C18 H22 SING N N 45 RJD C19 H23 SING N N 46 RJD N04 H24 SING N N 47 RJD N09 H26 SING N N 48 RJD N17 H27 SING N N 49 # # 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 RJD SMILES ACDLabs 12.01 "C1(CC1)NC(C3(CN(C(NCC2CC2)=O)C(C)CN3)C)=O" RJD InChI InChI 1.03 "InChI=1S/C15H26N4O2/c1-10-7-17-15(2,13(20)18-12-5-6-12)9-19(10)14(21)16-8-11-3-4-11/h10-12,17H,3-9H2,1-2H3,(H,16,21)(H,18,20)/t10-,15-/m0/s1" RJD InChIKey InChI 1.03 SXNUQDJHCXDWNX-BONVTDFDSA-N RJD SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CN[C@@](C)(CN1C(=O)NCC2CC2)C(=O)NC3CC3" RJD SMILES CACTVS 3.385 "C[CH]1CN[C](C)(CN1C(=O)NCC2CC2)C(=O)NC3CC3" RJD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1CN[C@](CN1C(=O)NCC2CC2)(C)C(=O)NC3CC3" RJD SMILES "OpenEye OEToolkits" 2.0.6 "CC1CNC(CN1C(=O)NCC2CC2)(C)C(=O)NC3CC3" # # 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 RJD "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,6S)-N~3~-cyclopropyl-N~1~-(cyclopropylmethyl)-3,6-dimethylpiperazine-1,3-dicarboxamide" RJD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S},6~{S})-~{N}3-cyclopropyl-~{N}1-(cyclopropylmethyl)-3,6-dimethyl-piperazine-1,3-dicarboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RJD "Create component" 2020-02-12 RCSB RJD "Initial release" 2020-04-08 RCSB ##