data_M1D # _chem_comp.id M1D _chem_comp.name "4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-18 _chem_comp.pdbx_modified_date 2019-12-20 _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 266.253 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M1D _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 6OA0 _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 M1D O3 O1 O 0 1 N N N -3.821 -6.427 23.955 -4.233 1.214 0.640 O3 M1D 1 M1D C9 C1 C 0 1 N N N -4.350 -7.558 23.981 -3.174 0.710 0.317 C9 M1D 2 M1D N3 N1 N 0 1 N N N -5.673 -7.732 23.508 -3.021 -0.623 0.428 N3 M1D 3 M1D C10 C2 C 0 1 N N N -6.448 -6.595 22.937 -4.122 -1.446 0.934 C10 M1D 4 M1D C5 C3 C 0 1 Y N N -6.210 -9.002 23.593 -1.823 -1.217 0.066 C5 M1D 5 M1D N1 N2 N 0 1 Y N N -7.411 -9.417 23.249 -1.378 -2.476 0.062 N1 M1D 6 M1D C4 C4 C 0 1 Y N N -7.549 -10.768 23.540 -0.147 -2.510 -0.383 C4 M1D 7 M1D N2 N3 N 0 1 N N N -3.672 -8.659 24.574 -2.189 1.498 -0.148 N2 M1D 8 M1D C8 C5 C 0 1 N N N -2.329 -8.552 25.092 -2.410 2.942 -0.255 C8 M1D 9 M1D C7 C6 C 0 1 N N N -4.302 -9.949 24.654 -1.000 0.978 -0.516 C7 M1D 10 M1D O2 O2 O 0 1 N N N -3.647 -10.917 25.127 -0.114 1.702 -0.935 O2 M1D 11 M1D C6 C7 C 0 1 Y N N -5.595 -10.104 24.153 -0.794 -0.414 -0.411 C6 M1D 12 M1D N N4 N 0 1 Y N N -6.399 -11.221 24.060 0.260 -1.262 -0.689 N M1D 13 M1D C3 C8 C 0 1 N N N -6.137 -12.587 24.548 1.572 -0.878 -1.216 C3 M1D 14 M1D C2 C9 C 0 1 N N N -5.494 -13.477 23.522 2.482 -0.456 -0.061 C2 M1D 15 M1D C1 C10 C 0 1 N N N -6.536 -13.860 22.457 3.852 -0.055 -0.611 C1 M1D 16 M1D C C11 C 0 1 N N N -5.869 -14.685 21.380 4.748 0.361 0.526 C M1D 17 M1D O1 O3 O 0 1 N N N -4.943 -15.428 21.746 6.007 0.756 0.279 O1 M1D 18 M1D O O4 O 0 1 N N N -6.233 -14.614 20.066 4.334 0.339 1.661 O M1D 19 M1D H1 H1 H 0 1 N N N -5.835 -5.682 22.965 -4.045 -1.530 2.018 H1 M1D 20 M1D H2 H2 H 0 1 N N N -6.719 -6.822 21.895 -5.073 -0.982 0.672 H2 M1D 21 M1D H3 H3 H 0 1 N N N -7.363 -6.441 23.529 -4.068 -2.439 0.487 H3 M1D 22 M1D H4 H4 H 0 1 N N N -8.438 -11.358 23.374 0.451 -3.402 -0.489 H4 M1D 23 M1D H5 H5 H 0 1 N N N -2.014 -9.524 25.500 -3.418 3.182 0.084 H5 M1D 24 M1D H6 H6 H 0 1 N N N -1.646 -8.256 24.282 -1.683 3.468 0.365 H6 M1D 25 M1D H7 H7 H 0 1 N N N -2.303 -7.794 25.889 -2.293 3.251 -1.294 H7 M1D 26 M1D H8 H8 H 0 1 N N N -7.094 -13.038 24.850 2.016 -1.726 -1.737 H8 M1D 27 M1D H9 H9 H 0 1 N N N -5.470 -12.523 25.420 1.455 -0.046 -1.910 H9 M1D 28 M1D H10 H10 H 0 1 N N N -5.116 -14.387 24.010 2.037 0.392 0.461 H10 M1D 29 M1D H11 H11 H 0 1 N N N -4.659 -12.943 23.044 2.598 -1.288 0.633 H11 M1D 30 M1D H12 H12 H 0 1 N N N -6.959 -12.947 22.012 4.296 -0.903 -1.133 H12 M1D 31 M1D H13 H13 H 0 1 N N N -7.340 -14.447 22.924 3.735 0.778 -1.305 H13 M1D 32 M1D H14 H14 H 0 1 N N N -4.586 -15.884 20.993 6.544 1.014 1.041 H14 M1D 33 # # 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 M1D O C DOUB N N 1 M1D C O1 SING N N 2 M1D C C1 SING N N 3 M1D C1 C2 SING N N 4 M1D C10 N3 SING N N 5 M1D N1 C4 DOUB Y N 6 M1D N1 C5 SING Y N 7 M1D N3 C5 SING N N 8 M1D N3 C9 SING N N 9 M1D C2 C3 SING N N 10 M1D C4 N SING Y N 11 M1D C5 C6 DOUB Y N 12 M1D O3 C9 DOUB N N 13 M1D C9 N2 SING N N 14 M1D N C6 SING Y N 15 M1D N C3 SING N N 16 M1D C6 C7 SING N N 17 M1D N2 C7 SING N N 18 M1D N2 C8 SING N N 19 M1D C7 O2 DOUB N N 20 M1D C10 H1 SING N N 21 M1D C10 H2 SING N N 22 M1D C10 H3 SING N N 23 M1D C4 H4 SING N N 24 M1D C8 H5 SING N N 25 M1D C8 H6 SING N N 26 M1D C8 H7 SING N N 27 M1D C3 H8 SING N N 28 M1D C3 H9 SING N N 29 M1D C2 H10 SING N N 30 M1D C2 H11 SING N N 31 M1D C1 H12 SING N N 32 M1D C1 H13 SING N N 33 M1D O1 H14 SING N N 34 # # 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 M1D SMILES ACDLabs 12.01 "O=C1N(C(=O)c2c(N1C)ncn2CCCC(O)=O)C" M1D InChI InChI 1.03 "InChI=1S/C11H14N4O4/c1-13-9-8(10(18)14(2)11(13)19)15(6-12-9)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)" M1D InChIKey InChI 1.03 KCQMWMWEALWVLJ-UHFFFAOYSA-N M1D SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(C)c2ncn(CCCC(O)=O)c2C1=O" M1D SMILES CACTVS 3.385 "CN1C(=O)N(C)c2ncn(CCCC(O)=O)c2C1=O" M1D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1c2c(n(cn2)CCCC(=O)O)C(=O)N(C1=O)C" M1D SMILES "OpenEye OEToolkits" 2.0.7 "CN1c2c(n(cn2)CCCC(=O)O)C(=O)N(C1=O)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 M1D "SYSTEMATIC NAME" ACDLabs 12.01 "4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid" M1D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]butanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M1D "Create component" 2019-03-18 RCSB M1D "Initial release" 2019-12-25 RCSB ##