data_29N # _chem_comp.id 29N _chem_comp.name "1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H21 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,1',1''-(1,3,5-triazinane-1,3,5-triyl)triprop-2-en-1-one, bound form" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-12 _chem_comp.pdbx_modified_date 2021-03-13 _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 255.313 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 29N _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 4MNX _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 29N N1 N1 N 0 1 N N N 25.638 19.292 -9.800 -1.368 -0.140 0.726 N1 29N 1 29N C2 C2 C 0 1 N N N 25.046 18.209 -10.518 -0.855 1.182 1.117 C2 29N 2 29N N3 N3 N 0 1 N N N 26.120 17.286 -10.728 0.562 1.255 0.729 N3 29N 3 29N C4 C4 C 0 1 N N N 26.614 16.664 -9.502 1.451 0.149 1.120 C4 29N 4 29N N5 N5 N 0 1 N N N 27.209 17.805 -8.780 0.806 -1.115 0.728 N5 29N 5 29N C6 C6 C 0 1 N N N 26.280 18.916 -8.544 -0.597 -1.331 1.117 C6 29N 6 29N C7 C7 C 0 1 N N N 25.678 20.669 -10.279 -2.518 -0.258 0.032 C7 29N 7 29N C8 C8 C 0 1 N N N 25.044 21.040 -11.576 -3.292 0.974 -0.359 C8 29N 8 29N O9 O9 O 0 1 N N N 26.230 21.539 -9.585 -2.929 -1.356 -0.278 O9 29N 9 29N C10 C10 C 0 1 N N N 28.608 17.984 -8.402 1.483 -2.050 0.032 C10 29N 10 29N C11 C11 C 0 1 N N N 29.704 16.983 -8.551 0.803 -3.337 -0.359 C11 29N 11 29N O12 O12 O 0 1 N N N 28.894 19.041 -7.862 2.638 -1.855 -0.279 O12 29N 12 29N C13 C13 C 0 1 N N N 26.776 17.207 -12.046 1.035 2.308 0.032 C13 29N 13 29N C14 C14 C 0 1 N N N 27.960 16.276 -12.267 2.490 2.363 -0.356 C14 29N 14 29N O15 O15 O 0 1 N N N 26.322 17.887 -12.991 0.289 3.211 -0.283 O15 29N 15 29N C16 C16 C 0 1 N N N 25.043 22.535 -11.721 -4.547 0.564 -1.133 C16 29N 16 29N C19 C19 C 0 1 N N N 31.009 17.627 -8.898 1.785 -4.216 -1.135 C19 29N 17 29N C25 C25 C 0 1 N N N 27.959 15.690 -13.662 2.763 3.652 -1.133 C25 29N 18 29N H1 H1 H 0 1 N N N 24.639 18.556 -11.479 -1.418 1.962 0.604 H1 29N 19 29N H2 H2 H 0 1 N N N 24.244 17.743 -9.927 -0.949 1.309 2.196 H2 29N 20 29N H3 H3 H 0 1 N N N 25.792 16.214 -8.926 2.408 0.247 0.609 H3 29N 21 29N H4 H4 H 0 1 N N N 27.370 15.896 -9.723 1.605 0.165 2.199 H4 29N 22 29N H5 H5 H 0 1 N N N 26.834 19.778 -8.144 -0.663 -1.474 2.195 H5 29N 23 29N H6 H6 H 0 1 N N N 25.513 18.604 -7.820 -0.990 -2.209 0.604 H6 29N 24 29N H7 H7 H 0 1 N N N 24.009 20.668 -11.598 -3.581 1.521 0.538 H7 29N 25 29N H8 H8 H 0 1 N N N 25.612 20.591 -12.404 -2.669 1.611 -0.988 H8 29N 26 29N H9 H9 H 0 1 N N N 29.433 16.277 -9.350 0.476 -3.862 0.539 H9 29N 27 29N H10 H10 H 0 1 N N N 29.818 16.438 -7.602 -0.061 -3.116 -0.985 H10 29N 28 29N H11 H11 H 0 1 N N N 27.910 15.456 -11.536 3.107 2.344 0.543 H11 29N 29 29N H12 H12 H 0 1 N N N 28.891 16.842 -12.119 2.733 1.503 -0.981 H12 29N 30 29N H13 H13 H 0 1 N N N 24.575 22.811 -12.678 -5.107 1.456 -1.416 H13 29N 31 29N H14 H14 H 0 1 N N N 24.475 22.983 -10.893 -4.257 0.018 -2.030 H14 29N 32 29N H15 H15 H 0 1 N N N 26.078 22.906 -11.699 -5.169 -0.072 -0.504 H15 29N 33 29N H16 H16 H 0 1 N N N 31.785 16.854 -8.998 2.112 -3.691 -2.032 H16 29N 34 29N H17 H17 H 0 1 N N N 30.908 18.170 -9.849 2.649 -4.437 -0.508 H17 29N 35 29N H18 H18 H 0 1 N N N 31.293 18.331 -8.102 1.294 -5.147 -1.418 H18 29N 36 29N H19 H19 H 0 1 N N N 28.827 15.025 -13.782 2.146 3.671 -2.032 H19 29N 37 29N H20 H20 H 0 1 N N N 27.034 15.116 -13.818 2.521 4.511 -0.508 H20 29N 38 29N H21 H21 H 0 1 N N N 28.015 16.503 -14.401 3.815 3.691 -1.414 H21 29N 39 # # 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 29N C25 C14 SING N N 1 29N O15 C13 DOUB N N 2 29N C14 C13 SING N N 3 29N C13 N3 SING N N 4 29N C16 C8 SING N N 5 29N C8 C7 SING N N 6 29N N3 C2 SING N N 7 29N N3 C4 SING N N 8 29N C2 N1 SING N N 9 29N C7 N1 SING N N 10 29N C7 O9 DOUB N N 11 29N N1 C6 SING N N 12 29N C4 N5 SING N N 13 29N C19 C11 SING N N 14 29N N5 C6 SING N N 15 29N N5 C10 SING N N 16 29N C11 C10 SING N N 17 29N C10 O12 DOUB N N 18 29N C2 H1 SING N N 19 29N C2 H2 SING N N 20 29N C4 H3 SING N N 21 29N C4 H4 SING N N 22 29N C6 H5 SING N N 23 29N C6 H6 SING N N 24 29N C8 H7 SING N N 25 29N C8 H8 SING N N 26 29N C11 H9 SING N N 27 29N C11 H10 SING N N 28 29N C14 H11 SING N N 29 29N C14 H12 SING N N 30 29N C16 H13 SING N N 31 29N C16 H14 SING N N 32 29N C16 H15 SING N N 33 29N C19 H16 SING N N 34 29N C19 H17 SING N N 35 29N C19 H18 SING N N 36 29N C25 H19 SING N N 37 29N C25 H20 SING N N 38 29N C25 H21 SING N N 39 # # 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 29N SMILES ACDLabs 12.01 "O=C(N1CN(C(=O)CC)CN(C(=O)CC)C1)CC" 29N InChI InChI 1.03 "InChI=1S/C12H21N3O3/c1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3/h4-9H2,1-3H3" 29N InChIKey InChI 1.03 AEPJNZPJFYDQLM-UHFFFAOYSA-N 29N SMILES_CANONICAL CACTVS 3.370 "CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC" 29N SMILES CACTVS 3.370 "CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC" 29N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC" 29N SMILES "OpenEye OEToolkits" 1.7.6 "CCC(=O)N1CN(CN(C1)C(=O)CC)C(=O)CC" # # 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 29N "SYSTEMATIC NAME" ACDLabs 12.01 "1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one" 29N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[3,5-di(propanoyl)-1,3,5-triazinan-1-yl]propan-1-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 29N "Create component" 2013-09-12 RCSB 29N "Modify synonyms" 2014-01-03 RCSB 29N "Initial release" 2014-02-05 RCSB 29N "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 29N _pdbx_chem_comp_synonyms.name "1,1',1''-(1,3,5-triazinane-1,3,5-triyl)triprop-2-en-1-one, bound form" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##