data_5MX # _chem_comp.id 5MX _chem_comp.name "benzyl (2-{[(2-amino-4-oxo-3,4-dihydropteridin-7-yl)carbonyl]amino}ethyl)carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N7 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-18 _chem_comp.pdbx_modified_date 2014-01-10 _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 383.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5MX _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 4MX5 _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 5MX N1 N1 N 0 1 N N N 24.201 -10.033 -6.560 -5.234 -1.725 0.001 N1 5MX 1 5MX C2 C2 C 0 1 N N N 23.869 -8.750 -6.431 -6.488 -2.105 0.000 C2 5MX 2 5MX N2 N2 N 0 1 N N N 24.190 -8.054 -5.314 -6.762 -3.448 0.001 N2 5MX 3 5MX N3 N3 N 0 1 N N N 23.024 -8.162 -7.375 -7.533 -1.229 0.000 N3 5MX 4 5MX C4 C4 C 0 1 N N N 22.719 -8.879 -8.510 -7.309 0.106 -0.000 C4 5MX 5 5MX O4 O4 O 0 1 N N N 21.916 -8.312 -9.295 -8.230 0.901 -0.001 O4 5MX 6 5MX N5 N5 N 0 1 Y N N 22.800 -10.982 -9.733 -5.591 1.848 -0.001 N5 5MX 7 5MX C6 C6 C 0 1 Y N N 23.267 -12.256 -9.835 -4.324 2.211 -0.000 C6 5MX 8 5MX C7 C7 C 0 1 Y N N 24.202 -12.699 -8.869 -3.310 1.246 -0.000 C7 5MX 9 5MX N8 N8 N 0 1 Y N N 24.424 -11.981 -7.760 -3.611 -0.045 0.001 N8 5MX 10 5MX C4A C4A C 0 1 Y N N 23.073 -10.213 -8.635 -5.905 0.561 -0.000 C4A 5MX 11 5MX C8A C8A C 0 1 Y N N 23.940 -10.717 -7.661 -4.888 -0.423 0.001 C8A 5MX 12 5MX CAM CAM C 0 1 N N N 24.743 -14.014 -9.031 -1.889 1.671 -0.000 CAM 5MX 13 5MX OAN OAN O 0 1 N N N 25.538 -14.481 -8.220 -1.608 2.853 -0.000 OAN 5MX 14 5MX NAO NAO N 0 1 N N N 24.665 -14.564 -10.277 -0.909 0.746 -0.000 NAO 5MX 15 5MX CAP CAP C 0 1 N N N 25.194 -15.894 -10.534 0.495 1.165 -0.000 CAP 5MX 16 5MX CAQ CAQ C 0 1 N N N 26.526 -15.786 -11.321 1.396 -0.071 0.000 CAQ 5MX 17 5MX NAR NAR N 0 1 N N N 27.458 -14.738 -10.846 2.800 0.349 -0.000 NAR 5MX 18 5MX CAS CAS C 0 1 N N N 28.709 -15.026 -10.428 3.780 -0.577 0.000 CAS 5MX 19 5MX OAT OAT O 0 1 N N N 29.206 -16.366 -10.472 5.070 -0.191 -0.000 OAT 5MX 20 5MX OAU OAU O 0 1 N N N 29.435 -14.094 -10.009 3.499 -1.759 0.000 OAU 5MX 21 5MX HN2 HN2 H 0 1 N N N 24.684 -8.503 -4.570 -6.036 -4.091 0.001 HN2 5MX 22 5MX HN2A HN2A H 0 0 N N N 23.933 -7.091 -5.234 -7.682 -3.755 0.000 HN2A 5MX 23 5MX HN3 HN3 H 0 1 N N N 22.651 -7.246 -7.230 -8.443 -1.564 0.000 HN3 5MX 24 5MX H6 H6 H 0 1 N N N 22.935 -12.909 -10.628 -4.066 3.260 -0.000 H6 5MX 25 5MX HNAO HNAO H 0 0 N N N 24.240 -14.048 -11.021 -1.133 -0.198 0.000 HNAO 5MX 26 5MX HAP HAP H 0 1 N N N 25.375 -16.406 -9.578 0.696 1.761 -0.890 HAP 5MX 27 5MX HAPA HAPA H 0 0 N N N 24.466 -16.469 -11.125 0.696 1.762 0.890 HAPA 5MX 28 5MX HAQ HAQ H 0 1 N N N 27.041 -16.756 -11.252 1.196 -0.667 0.890 HAQ 5MX 29 5MX HAQA HAQA H 0 0 N N N 26.283 -15.574 -12.373 1.196 -0.667 -0.890 HAQA 5MX 30 5MX HNAR HNAR H 0 0 N N N 27.151 -13.786 -10.834 3.024 1.292 -0.000 HNAR 5MX 31 5MX C11 C11 C 0 1 N N N 29.386 -16.851 -9.139 6.072 -1.242 0.000 C11 5MX 32 5MX H11 H11 H 0 1 N N N 30.346 -16.488 -8.743 5.951 -1.860 0.890 H11 5MX 33 5MX H12 H12 H 0 1 N N N 28.566 -16.488 -8.503 5.951 -1.860 -0.890 H12 5MX 34 5MX C12 C12 C 0 1 Y N N 29.385 -17.941 -9.146 7.447 -0.625 0.000 C12 5MX 35 5MX C13 C13 C 0 1 Y N N 28.296 -19.029 -9.146 8.078 -0.342 1.197 C13 5MX 36 5MX C14 C14 C 0 1 Y N N 28.693 -20.517 -9.146 9.339 0.224 1.197 C14 5MX 37 5MX C15 C15 C 0 1 Y N N 30.180 -20.917 -9.146 9.969 0.506 -0.000 C15 5MX 38 5MX C16 C16 C 0 1 Y N N 31.270 -19.829 -9.146 9.339 0.222 -1.197 C16 5MX 39 5MX C17 C17 C 0 1 Y N N 30.873 -18.341 -9.146 8.080 -0.348 -1.197 C17 5MX 40 5MX H13 H13 H 0 1 N N N 27.253 -18.749 -9.146 7.585 -0.563 2.132 H13 5MX 41 5MX H14 H14 H 0 1 N N N 27.929 -21.280 -9.146 9.831 0.446 2.132 H14 5MX 42 5MX H15 H15 H 0 1 N N N 30.459 -21.960 -9.146 10.955 0.949 -0.000 H15 5MX 43 5MX H16 H16 H 0 1 N N N 32.313 -20.110 -9.146 9.832 0.443 -2.133 H16 5MX 44 5MX H17 H17 H 0 1 N N N 31.637 -17.578 -9.146 7.589 -0.573 -2.132 H17 5MX 45 # 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 5MX N1 C2 DOUB N N 1 5MX N1 C8A SING N N 2 5MX C2 N2 SING N N 3 5MX C2 N3 SING N N 4 5MX N2 HN2 SING N N 5 5MX N2 HN2A SING N N 6 5MX N3 C4 SING N N 7 5MX N3 HN3 SING N N 8 5MX C4 O4 DOUB N N 9 5MX C4 C4A SING N N 10 5MX N5 C6 DOUB Y N 11 5MX N5 C4A SING Y N 12 5MX C6 C7 SING Y N 13 5MX C6 H6 SING N N 14 5MX C7 N8 DOUB Y N 15 5MX C7 CAM SING N N 16 5MX N8 C8A SING Y N 17 5MX C4A C8A DOUB Y N 18 5MX CAM OAN DOUB N N 19 5MX CAM NAO SING N N 20 5MX NAO CAP SING N N 21 5MX NAO HNAO SING N N 22 5MX CAP CAQ SING N N 23 5MX CAP HAP SING N N 24 5MX CAP HAPA SING N N 25 5MX CAQ NAR SING N N 26 5MX CAQ HAQ SING N N 27 5MX CAQ HAQA SING N N 28 5MX NAR CAS SING N N 29 5MX NAR HNAR SING N N 30 5MX CAS OAT SING N N 31 5MX CAS OAU DOUB N N 32 5MX OAT C11 SING N N 33 5MX C11 C12 SING N N 34 5MX C11 H11 SING N N 35 5MX C11 H12 SING N N 36 5MX C12 C13 SING Y N 37 5MX C13 C14 DOUB Y N 38 5MX C14 C15 SING Y N 39 5MX C15 C16 DOUB Y N 40 5MX C16 C17 SING Y N 41 5MX C12 C17 DOUB Y N 42 5MX C13 H13 SING N N 43 5MX C14 H14 SING N N 44 5MX C15 H15 SING N N 45 5MX C16 H16 SING N N 46 5MX C17 H17 SING N N 47 # 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 5MX SMILES ACDLabs 12.01 "O=C(OCc1ccccc1)NCCNC(=O)c2nc3N=C(N)NC(=O)c3nc2" 5MX InChI InChI 1.03 "InChI=1S/C17H17N7O4/c18-16-23-13-12(15(26)24-16)21-8-11(22-13)14(25)19-6-7-20-17(27)28-9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,19,25)(H,20,27)(H3,18,22,23,24,26)" 5MX InChIKey InChI 1.03 FJTRYGAGSOPOQZ-UHFFFAOYSA-N 5MX SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCCNC(=O)OCc3ccccc3" 5MX SMILES CACTVS 3.385 "NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCCNC(=O)OCc3ccccc3" 5MX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)COC(=O)NCCNC(=O)c2cnc3c(n2)N=C(NC3=O)N" 5MX SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)COC(=O)NCCNC(=O)c2cnc3c(n2)N=C(NC3=O)N" # 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 5MX "SYSTEMATIC NAME" ACDLabs 12.01 "benzyl (2-{[(2-amino-4-oxo-3,4-dihydropteridin-7-yl)carbonyl]amino}ethyl)carbamate" 5MX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(phenylmethyl) N-[2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]ethyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5MX "Create component" 2013-10-18 RCSB 5MX "Modify atom id" 2013-10-18 RCSB 5MX "Initial release" 2014-01-15 RCSB #