data_RH7 # _chem_comp.id RH7 _chem_comp.name "methyl (5aS,8aS,10S)-8,8a,9,10-tetrahydro-5H-5a,10-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-b]pyrazine-7(6H)-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 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 2020-02-12 _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 261.276 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RH7 _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 5QXO _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 RH7 C13 C1 C 0 1 Y N N 29.818 48.847 -11.649 -2.472 0.794 0.164 C13 RH7 1 RH7 C15 C2 C 0 1 Y N N 31.441 50.463 -12.221 -4.701 0.933 0.668 C15 RH7 2 RH7 C01 C3 C 0 1 N N N 23.426 44.402 -9.318 5.897 -0.270 0.447 C01 RH7 3 RH7 C03 C4 C 0 1 N N N 25.099 44.684 -10.916 3.641 0.334 -0.044 C03 RH7 4 RH7 C06 C5 C 0 1 N N N 26.971 45.254 -12.652 1.646 -1.043 0.585 C06 RH7 5 RH7 C07 C6 C 0 1 N N S 27.884 46.619 -12.661 0.171 -0.651 0.799 C07 RH7 6 RH7 C08 C7 C 0 1 N N N 28.986 46.454 -13.413 -0.729 -1.834 0.375 C08 RH7 7 RH7 C09 C8 C 0 1 N N S 30.132 46.509 -12.612 -1.493 -1.281 -0.859 C09 RH7 8 RH7 C11 C9 C 0 1 N N S 28.210 46.863 -11.287 -0.073 0.405 -0.307 C11 RH7 9 RH7 C12 C10 C 0 1 N N N 28.513 48.346 -10.944 -1.103 1.433 0.133 C12 RH7 10 RH7 C16 C11 C 0 1 Y N N 32.150 49.507 -13.003 -4.892 -0.349 0.183 C16 RH7 11 RH7 C18 C12 C 0 1 Y N N 30.606 47.866 -12.482 -2.663 -0.488 -0.315 C18 RH7 12 RH7 C19 C13 C 0 1 N N N 27.039 46.239 -10.359 1.294 1.018 -0.586 C19 RH7 13 RH7 N05 N1 N 0 1 N N N 26.273 45.356 -11.320 2.310 0.122 -0.017 N05 RH7 14 RH7 N14 N2 N 0 1 Y N N 30.302 50.116 -11.565 -3.497 1.476 0.647 N14 RH7 15 RH7 N17 N3 N 0 1 Y N N 31.726 48.259 -13.121 -3.867 -1.031 -0.298 N17 RH7 16 RH7 O02 O1 O 0 1 N N N 24.627 45.052 -9.666 4.477 -0.563 0.512 O02 RH7 17 RH7 O04 O2 O 0 1 N N N 24.615 43.880 -11.621 4.086 1.335 -0.570 O04 RH7 18 RH7 O10 O3 O 0 1 N N N 29.541 46.043 -11.142 -0.568 -0.327 -1.438 O10 RH7 19 RH7 H1 H1 H 0 1 N N N 31.812 51.475 -12.148 -5.537 1.489 1.065 H1 RH7 20 RH7 H2 H2 H 0 1 N N N 23.104 44.735 -8.320 6.097 0.673 0.957 H2 RH7 21 RH7 H3 H3 H 0 1 N N N 22.648 44.650 -10.055 6.456 -1.071 0.930 H3 RH7 22 RH7 H4 H4 H 0 1 N N N 23.588 43.314 -9.307 6.204 -0.191 -0.596 H4 RH7 23 RH7 H5 H5 H 0 1 N N N 26.250 45.250 -13.482 2.111 -1.283 1.541 H5 RH7 24 RH7 H6 H6 H 0 1 N N N 27.599 44.352 -12.707 1.712 -1.898 -0.087 H6 RH7 25 RH7 H7 H7 H 0 1 N N N 27.253 47.433 -13.048 -0.033 -0.282 1.804 H7 RH7 26 RH7 H8 H8 H 0 1 N N N 28.940 45.476 -13.915 -0.124 -2.697 0.097 H8 RH7 27 RH7 H9 H9 H 0 1 N N N 29.033 47.252 -14.169 -1.425 -2.092 1.173 H9 RH7 28 RH7 H10 H10 H 0 1 N N N 30.922 45.813 -12.931 -1.800 -2.064 -1.553 H10 RH7 29 RH7 H11 H11 H 0 1 N N N 28.636 48.442 -9.855 -1.107 2.267 -0.568 H11 RH7 30 RH7 H12 H12 H 0 1 N N N 27.668 48.968 -11.274 -0.850 1.797 1.129 H12 RH7 31 RH7 H13 H13 H 0 1 N N N 33.054 49.807 -13.511 -5.877 -0.792 0.198 H13 RH7 32 RH7 H14 H14 H 0 1 N N N 26.394 47.031 -9.951 1.444 1.113 -1.661 H14 RH7 33 RH7 H15 H15 H 0 1 N N N 27.462 45.649 -9.533 1.361 2.000 -0.116 H15 RH7 34 # # 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 RH7 C08 C07 SING N N 1 RH7 C08 C09 SING N N 2 RH7 N17 C16 DOUB Y N 3 RH7 N17 C18 SING Y N 4 RH7 C16 C15 SING Y N 5 RH7 C07 C06 SING N N 6 RH7 C07 C11 SING N N 7 RH7 C06 N05 SING N N 8 RH7 C09 C18 SING N N 9 RH7 C09 O10 SING N N 10 RH7 C18 C13 DOUB Y N 11 RH7 C15 N14 DOUB Y N 12 RH7 C13 N14 SING Y N 13 RH7 C13 C12 SING N N 14 RH7 O04 C03 DOUB N N 15 RH7 N05 C03 SING N N 16 RH7 N05 C19 SING N N 17 RH7 C11 O10 SING N N 18 RH7 C11 C12 SING N N 19 RH7 C11 C19 SING N N 20 RH7 C03 O02 SING N N 21 RH7 O02 C01 SING N N 22 RH7 C15 H1 SING N N 23 RH7 C01 H2 SING N N 24 RH7 C01 H3 SING N N 25 RH7 C01 H4 SING N N 26 RH7 C06 H5 SING N N 27 RH7 C06 H6 SING N N 28 RH7 C07 H7 SING N N 29 RH7 C08 H8 SING N N 30 RH7 C08 H9 SING N N 31 RH7 C09 H10 SING N N 32 RH7 C12 H11 SING N N 33 RH7 C12 H12 SING N N 34 RH7 C16 H13 SING N N 35 RH7 C19 H14 SING N N 36 RH7 C19 H15 SING N N 37 # # 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 RH7 SMILES ACDLabs 12.01 "c41nccnc1C3CC2CN(C(OC)=O)CC2(O3)C4" RH7 InChI InChI 1.03 "InChI=1S/C13H15N3O3/c1-18-12(17)16-6-8-4-10-11-9(14-2-3-15-11)5-13(8,7-16)19-10/h2-3,8,10H,4-7H2,1H3/t8-,10-,13+/m0/s1" RH7 InChIKey InChI 1.03 CTKPJJRUGQCIDS-GMOODISLSA-N RH7 SMILES_CANONICAL CACTVS 3.385 "COC(=O)N1C[C@@H]2C[C@@H]3O[C@@]2(C1)Cc4nccnc34" RH7 SMILES CACTVS 3.385 "COC(=O)N1C[CH]2C[CH]3O[C]2(C1)Cc4nccnc34" RH7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)N1C[C@@H]2C[C@H]3c4c(nccn4)C[C@]2(C1)O3" RH7 SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)N1CC2CC3c4c(nccn4)CC2(C1)O3" # _pdbx_chem_comp_identifier.comp_id RH7 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "methyl (5aS,8aS,10S)-8,8a,9,10-tetrahydro-5H-5a,10-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-b]pyrazine-7(6H)-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RH7 "Create component" 2020-02-12 RCSB RH7 "Initial release" 2020-04-08 RCSB ##