data_RGM # _chem_comp.id RGM _chem_comp.name "(3aS,8S,9aS)-2-acetyl-10-methyl-2,3,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrol-4(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 N3 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 259.304 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RGM _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 5QXK _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 RGM C10 C1 C 0 1 N N N 27.652 48.288 -10.655 -0.946 -1.242 -0.417 C10 RGM 1 RGM C13 C2 C 0 1 Y N N 29.432 50.223 -10.952 -3.528 -0.962 -0.690 C13 RGM 2 RGM C15 C3 C 0 1 Y N N 31.052 48.984 -11.906 -3.653 1.087 0.208 C15 RGM 3 RGM C17 C4 C 0 1 N N N 24.595 44.352 -11.109 3.847 -0.133 0.046 C17 RGM 4 RGM C01 C5 C 0 1 N N N 29.304 46.165 -9.695 -0.913 -0.524 2.176 C01 RGM 5 RGM C03 C6 C 0 1 N N S 29.767 46.621 -11.923 -1.141 1.468 0.776 C03 RGM 6 RGM C04 C7 C 0 1 N N N 28.841 46.382 -12.881 -0.400 2.005 -0.479 C04 RGM 7 RGM C05 C8 C 0 1 N N S 27.565 46.481 -12.358 0.387 0.799 -1.028 C05 RGM 8 RGM C06 C9 C 0 1 N N N 26.687 45.075 -12.494 1.895 1.088 -0.935 C06 RGM 9 RGM C08 C10 C 0 1 N N N 26.369 46.046 -10.226 1.518 -1.016 0.136 C08 RGM 10 RGM C09 C11 C 0 1 N N S 27.613 46.741 -10.953 0.173 -0.320 0.020 C09 RGM 11 RGM C12 C12 C 0 1 Y N N 28.959 48.922 -11.062 -2.272 -0.601 -0.333 C12 RGM 12 RGM C16 C13 C 0 1 Y N N 29.983 48.112 -11.662 -2.374 0.755 0.260 C16 RGM 13 RGM C18 C14 C 0 1 N N N 23.838 44.567 -9.799 4.792 0.962 -0.377 C18 RGM 14 RGM N02 N1 N 0 1 N N N 28.897 46.066 -10.649 -0.221 0.386 1.254 N02 RGM 15 RGM N07 N2 N 0 1 N N N 25.787 45.099 -11.291 2.531 -0.032 -0.230 N07 RGM 16 RGM N14 N3 N 0 1 Y N N 30.695 50.218 -11.468 -4.358 0.057 -0.364 N14 RGM 17 RGM O11 O1 O 0 1 N N N 26.744 48.893 -10.166 -0.771 -2.380 -0.799 O11 RGM 18 RGM O19 O2 O 0 1 N N N 24.227 43.610 -11.974 4.270 -1.105 0.635 O19 RGM 19 RGM H1 H1 H 0 1 N N N 28.905 51.071 -10.540 -3.816 -1.894 -1.152 H1 RGM 20 RGM H2 H2 H 0 1 N N N 31.995 48.721 -12.362 -4.074 2.017 0.559 H2 RGM 21 RGM H3 H3 H 0 1 N N N 28.606 45.749 -8.953 -1.757 -0.987 1.665 H3 RGM 22 RGM H4 H4 H 0 1 N N N 30.259 45.621 -9.646 -0.221 -1.298 2.509 H4 RGM 23 RGM H5 H5 H 0 1 N N N 29.477 47.230 -9.479 -1.273 0.037 3.039 H5 RGM 24 RGM H6 H6 H 0 1 N N N 30.713 46.069 -12.025 -1.360 2.224 1.530 H6 RGM 25 RGM H7 H7 H 0 1 N N N 28.990 45.369 -13.283 -1.122 2.354 -1.216 H7 RGM 26 RGM H8 H8 H 0 1 N N N 28.959 47.118 -13.690 0.283 2.810 -0.205 H8 RGM 27 RGM H9 H9 H 0 1 N N N 26.994 47.271 -12.869 0.068 0.513 -2.030 H9 RGM 28 RGM H10 H10 H 0 1 N N N 26.099 45.068 -13.424 2.315 1.180 -1.936 H10 RGM 29 RGM H11 H11 H 0 1 N N N 27.348 44.196 -12.472 2.059 2.013 -0.381 H11 RGM 30 RGM H12 H12 H 0 1 N N N 25.625 46.797 -9.924 1.676 -1.354 1.160 H12 RGM 31 RGM H13 H13 H 0 1 N N N 26.700 45.482 -9.342 1.561 -1.863 -0.549 H13 RGM 32 RGM H14 H14 H 0 1 N N N 22.931 43.944 -9.792 4.234 1.746 -0.889 H14 RGM 33 RGM H15 H15 H 0 1 N N N 24.482 44.286 -8.953 5.281 1.380 0.502 H15 RGM 34 RGM H16 H16 H 0 1 N N N 23.555 45.626 -9.709 5.544 0.552 -1.052 H16 RGM 35 RGM H18 H18 H 0 1 N N N 31.285 51.024 -11.517 -5.316 0.059 -0.514 H18 RGM 36 # # 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 RGM C04 C05 SING N N 1 RGM C04 C03 SING N N 2 RGM C06 C05 SING N N 3 RGM C06 N07 SING N N 4 RGM C05 C09 SING N N 5 RGM O19 C17 DOUB N N 6 RGM C03 C16 SING N N 7 RGM C03 N02 SING N N 8 RGM C15 C16 DOUB Y N 9 RGM C15 N14 SING Y N 10 RGM C16 C12 SING Y N 11 RGM N14 C13 SING Y N 12 RGM N07 C17 SING N N 13 RGM N07 C08 SING N N 14 RGM C17 C18 SING N N 15 RGM C12 C13 DOUB Y N 16 RGM C12 C10 SING N N 17 RGM C09 C10 SING N N 18 RGM C09 N02 SING N N 19 RGM C09 C08 SING N N 20 RGM C10 O11 DOUB N N 21 RGM N02 C01 SING N N 22 RGM C13 H1 SING N N 23 RGM C15 H2 SING N N 24 RGM C01 H3 SING N N 25 RGM C01 H4 SING N N 26 RGM C01 H5 SING N N 27 RGM C03 H6 SING N N 28 RGM C04 H7 SING N N 29 RGM C04 H8 SING N N 30 RGM C05 H9 SING N N 31 RGM C06 H10 SING N N 32 RGM C06 H11 SING N N 33 RGM C08 H12 SING N N 34 RGM C08 H13 SING N N 35 RGM C18 H14 SING N N 36 RGM C18 H15 SING N N 37 RGM C18 H16 SING N N 38 RGM N14 H18 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 RGM SMILES ACDLabs 12.01 "C1(=O)C43C(CC(c2cncc12)N3C)CN(C(C)=O)C4" RGM InChI InChI 1.03 "InChI=1S/C14H17N3O2/c1-8(18)17-6-9-3-12-10-4-15-5-11(10)13(19)14(9,7-17)16(12)2/h4-5,9,12,15H,3,6-7H2,1-2H3/t9-,12-,14+/m0/s1" RGM InChIKey InChI 1.03 CPZLROCUKBXZER-DUFXMDAXSA-N RGM SMILES_CANONICAL CACTVS 3.385 "CN1[C@H]2C[C@H]3CN(C[C@@]13C(=O)c4c[nH]cc24)C(C)=O" RGM SMILES CACTVS 3.385 "CN1[CH]2C[CH]3CN(C[C]13C(=O)c4c[nH]cc24)C(C)=O" RGM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1C[C@@H]2C[C@H]3c4c[nH]cc4C(=O)[C@]2(C1)N3C" RGM SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CC2CC3c4c[nH]cc4C(=O)C2(C1)N3C" # _pdbx_chem_comp_identifier.comp_id RGM _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 "(3aS,8S,9aS)-2-acetyl-10-methyl-2,3,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrol-4(1H)-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 RGM "Create component" 2020-02-12 RCSB RGM "Initial release" 2020-04-08 RCSB ##