data_T9P # _chem_comp.id T9P _chem_comp.name N~2~-acetyl-N~1~-prop-2-en-1-yl-L-aspartamide _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H15 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-18 _chem_comp.pdbx_modified_date 2020-04-10 _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 213.234 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T9P _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 5RG3 _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 T9P N1 N1 N 0 1 N N N 2.825 -7.255 22.452 1.464 -0.824 0.845 N1 T9P 1 T9P N3 N2 N 0 1 N N N 5.425 -6.138 22.285 -2.030 0.200 0.442 N3 T9P 2 T9P C4 C1 C 0 1 N N N 2.846 -6.403 24.769 0.862 1.144 -0.476 C4 T9P 3 T9P C5 C2 C 0 1 N N N 3.110 -7.856 25.104 2.098 1.897 -0.057 C5 T9P 4 T9P C6 C3 C 0 1 N N N 4.572 -5.553 23.140 -0.868 -0.463 0.281 C6 T9P 5 T9P C7 C4 C 0 1 N N N 6.661 -5.493 21.831 -3.297 -0.443 0.084 C7 T9P 6 T9P C8 C5 C 0 1 N N N 6.660 -5.136 20.349 -4.437 0.504 0.357 C8 T9P 7 T9P C1 C6 C 0 1 N N N 1.383 -8.643 21.097 2.849 -2.708 0.037 C1 T9P 8 T9P C2 C7 C 0 1 N N N 1.625 -7.387 21.872 1.790 -1.655 -0.165 C2 T9P 9 T9P C3 C8 C 0 1 N N S 3.150 -6.108 23.298 0.435 0.199 0.649 C3 T9P 10 T9P C9 C9 C 0 1 N N N 5.689 -5.638 19.622 -5.282 0.804 -0.597 C9 T9P 11 T9P N2 N3 N 0 1 N N N 2.277 -8.438 25.953 2.658 2.792 -0.895 N2 T9P 12 T9P O1 O1 O 0 1 N N N 0.765 -6.512 21.952 1.230 -1.555 -1.236 O1 T9P 13 T9P O2 O2 O 0 1 N N N 4.060 -8.447 24.602 2.589 1.698 1.034 O2 T9P 14 T9P O3 O3 O 0 1 N N N 4.892 -4.566 23.799 -0.871 -1.593 -0.160 O3 T9P 15 T9P H4 H1 H 0 1 N N N 3.518 -7.960 22.302 1.909 -0.907 1.703 H4 T9P 16 T9P H10 H2 H 0 1 N N N 5.209 -7.052 21.943 -2.028 1.104 0.794 H10 T9P 17 T9P H6 H3 H 0 1 N N N 3.484 -5.768 25.401 0.058 1.851 -0.682 H6 T9P 18 T9P H7 H4 H 0 1 N N N 1.789 -6.175 24.969 1.077 0.565 -1.375 H7 T9P 19 T9P H12 H5 H 0 1 N N N 6.803 -4.569 22.410 -3.286 -0.703 -0.975 H12 T9P 20 T9P H11 H6 H 0 1 N N N 7.500 -6.178 22.022 -3.425 -1.348 0.679 H11 T9P 21 T9P H13 H7 H 0 1 N N N 7.421 -4.501 19.918 -4.557 0.935 1.340 H13 T9P 22 T9P H2 H8 H 0 1 N N N 0.374 -8.616 20.660 2.974 -3.278 -0.883 H2 T9P 23 T9P H3 H9 H 0 1 N N N 2.129 -8.727 20.293 3.793 -2.228 0.298 H3 T9P 24 T9P H1 H10 H 0 1 N N N 1.469 -9.510 21.768 2.547 -3.378 0.842 H1 T9P 25 T9P H5 H11 H 0 1 N N N 2.472 -5.293 23.005 0.306 0.767 1.571 H5 T9P 26 T9P H15 H12 H 0 1 N N N 5.637 -5.419 18.566 -6.099 1.483 -0.401 H15 T9P 27 T9P H14 H13 H 0 1 N N N 4.942 -6.270 20.080 -5.162 0.373 -1.580 H14 T9P 28 T9P H8 H14 H 0 1 N N N 2.411 -9.396 26.207 2.266 2.951 -1.767 H8 T9P 29 T9P H9 H15 H 0 1 N N N 1.514 -7.920 26.340 3.454 3.277 -0.625 H9 T9P 30 # # 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 T9P C1 C2 SING N N 1 T9P C2 O1 DOUB N N 2 T9P C2 N1 SING N N 3 T9P N1 C3 SING N N 4 T9P C3 C4 SING N N 5 T9P C4 C5 SING N N 6 T9P C5 N2 SING N N 7 T9P C5 O2 DOUB N N 8 T9P C3 C6 SING N N 9 T9P C6 O3 DOUB N N 10 T9P C6 N3 SING N N 11 T9P N3 C7 SING N N 12 T9P C7 C8 SING N N 13 T9P C8 C9 DOUB N N 14 T9P N1 H4 SING N N 15 T9P N3 H10 SING N N 16 T9P C4 H6 SING N N 17 T9P C4 H7 SING N N 18 T9P C7 H12 SING N N 19 T9P C7 H11 SING N N 20 T9P C8 H13 SING N N 21 T9P C1 H2 SING N N 22 T9P C1 H3 SING N N 23 T9P C1 H1 SING N N 24 T9P C3 H5 SING N N 25 T9P C9 H15 SING N N 26 T9P C9 H14 SING N N 27 T9P N2 H8 SING N N 28 T9P N2 H9 SING N N 29 # # 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 T9P SMILES ACDLabs 12.01 "N(C(CC(N)=O)C(NC\C=C)=O)C(C)=O" T9P InChI InChI 1.03 "InChI=1S/C9H15N3O3/c1-3-4-11-9(15)7(5-8(10)14)12-6(2)13/h3,7H,1,4-5H2,2H3,(H2,10,14)(H,11,15)(H,12,13)/t7-/m0/s1" T9P InChIKey InChI 1.03 SLTSADPWEPQRIY-ZETCQYMHSA-N T9P SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H](CC(N)=O)C(=O)NCC=C" T9P SMILES CACTVS 3.385 "CC(=O)N[CH](CC(N)=O)C(=O)NCC=C" T9P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H](CC(=O)N)C(=O)NCC=C" T9P SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NC(CC(=O)N)C(=O)NCC=C" # # 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 T9P "SYSTEMATIC NAME" ACDLabs 12.01 N~2~-acetyl-N~1~-prop-2-en-1-yl-L-aspartamide T9P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-2-acetamido-~{N}-prop-2-enyl-butanediamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T9P "Create component" 2020-03-18 RCSB T9P "Initial release" 2020-04-15 RCSB ##