data_1MX # _chem_comp.id 1MX _chem_comp.name "2-amino-4-oxo-N-{2-[(phenylcarbamoyl)amino]ethyl}-3,4-dihydropteridine-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 N8 O3" _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 368.350 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1MX _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 4MX1 _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 1MX C C C 0 1 N N N -23.971 8.808 -6.360 5.669 -2.390 -0.074 C 1MX 1 1MX N N N 0 1 N N N -24.287 8.068 -5.284 5.787 -3.755 -0.097 N 1MX 2 1MX O O O 0 1 N N N -22.122 8.252 -9.232 7.744 0.396 -0.062 O 1MX 3 1MX C1 C1 C 0 1 N N N -22.822 8.819 -8.366 6.738 -0.288 -0.057 C1 1MX 4 1MX N1 N1 N 0 1 N N N -23.199 8.151 -7.260 6.807 -1.639 -0.079 N1 1MX 5 1MX O1 O1 O 0 1 N N N -25.517 14.620 -8.171 1.390 3.093 0.081 O1 1MX 6 1MX C2 C2 C 0 1 Y N N -23.218 10.160 -8.561 5.396 0.324 -0.027 C2 1MX 7 1MX N2 N2 N 0 1 N N N -24.295 10.088 -6.443 4.467 -1.869 -0.052 N2 1MX 8 1MX O2 O2 O 0 1 N N N -25.199 15.103 -14.919 -4.212 -0.905 0.079 O2 1MX 9 1MX C3 C3 C 0 1 Y N N -24.021 10.784 -7.522 4.272 -0.537 -0.029 C3 1MX 10 1MX N3 N3 N 0 1 Y N N -24.481 12.027 -7.670 3.047 -0.015 -0.002 N3 1MX 11 1MX C4 C4 C 0 1 Y N N -24.219 12.698 -8.808 2.897 1.302 0.026 C4 1MX 12 1MX N4 N4 N 0 1 Y N N -22.901 10.939 -9.678 5.231 1.639 0.000 N4 1MX 13 1MX C5 C5 C 0 1 Y N N -23.351 12.193 -9.806 4.014 2.145 0.027 C5 1MX 14 1MX N5 N5 N 0 1 N N N -24.677 14.644 -10.208 0.454 1.079 0.054 N5 1MX 15 1MX C6 C6 C 0 1 N N N -24.767 14.089 -8.999 1.533 1.887 0.056 C6 1MX 16 1MX N6 N6 N 0 1 N N N -25.211 15.649 -12.777 -3.276 1.109 0.106 N6 1MX 17 1MX C7 C7 C 0 1 N N N -25.150 16.049 -10.441 -0.893 1.657 0.084 C7 1MX 18 1MX N7 N7 N 0 1 N N N -26.119 13.676 -13.356 -5.594 0.833 0.132 N7 1MX 19 1MX C8 C8 C 0 1 N N N -26.057 16.001 -11.650 -1.930 0.532 0.076 C8 1MX 20 1MX C9 C9 C 0 1 N N N -25.514 14.792 -13.770 -4.356 0.302 0.104 C9 1MX 21 1MX C10 C10 C 0 1 Y N N -26.503 12.479 -13.920 -6.714 0.001 0.033 C10 1MX 22 1MX C11 C11 C 0 1 Y N N -26.336 11.371 -13.141 -6.695 -1.263 0.608 C11 1MX 23 1MX C12 C12 C 0 1 Y N N -26.710 10.073 -13.560 -7.803 -2.082 0.510 C12 1MX 24 1MX C13 C13 C 0 1 Y N N -27.296 9.923 -14.806 -8.930 -1.645 -0.162 C13 1MX 25 1MX C14 C14 C 0 1 Y N N -27.481 11.054 -15.598 -8.952 -0.387 -0.736 C14 1MX 26 1MX C15 C15 C 0 1 Y N N -27.092 12.342 -15.203 -7.850 0.438 -0.636 C15 1MX 27 1MX HN HN H 0 1 N N N -24.780 8.483 -4.519 6.666 -4.165 -0.117 HN 1MX 28 1MX HNA HNA H 0 1 N N N -24.029 7.102 -5.248 4.993 -4.311 -0.094 HNA 1MX 29 1MX HN1 HN1 H 0 1 N N N -22.919 7.203 -7.108 7.673 -2.077 -0.099 HN1 1MX 30 1MX H5 H5 H 0 1 N N N -23.060 12.803 -10.648 3.878 3.216 0.049 H5 1MX 31 1MX HN5 HN5 H 0 1 N N N -24.291 14.119 -10.967 0.568 0.116 0.034 HN5 1MX 32 1MX HN6 HN6 H 0 1 N N N -24.313 16.087 -12.820 -3.391 2.072 0.126 HN6 1MX 33 1MX H7 H7 H 0 1 N N N -25.705 16.414 -9.564 -1.012 2.254 0.988 H7 1MX 34 1MX H7A H7A H 0 1 N N N -24.293 16.711 -10.635 -1.036 2.289 -0.792 H7A 1MX 35 1MX HN7 HN7 H 0 1 N N N -26.354 13.720 -12.385 -5.709 1.792 0.220 HN7 1MX 36 1MX H8 H8 H 0 1 N N N -26.524 16.983 -11.816 -1.787 -0.101 0.952 H8 1MX 37 1MX H8A H8A H 0 1 N N N -26.840 15.242 -11.509 -1.811 -0.066 -0.827 H8A 1MX 38 1MX H11 H11 H 0 1 N N N -25.899 11.491 -12.161 -5.815 -1.605 1.133 H11 1MX 39 1MX H12 H12 H 0 1 N N N -26.542 9.218 -12.922 -7.789 -3.065 0.957 H12 1MX 40 1MX H13 H13 H 0 1 N N N -27.603 8.949 -15.157 -9.795 -2.288 -0.239 H13 1MX 41 1MX H14 H14 H 0 1 N N N -27.947 10.933 -16.565 -9.834 -0.049 -1.261 H14 1MX 42 1MX H15 H15 H 0 1 N N N -27.235 13.195 -15.850 -7.869 1.422 -1.081 H15 1MX 43 # 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 1MX C N SING N N 1 1MX C N1 SING N N 2 1MX C N2 DOUB N N 3 1MX O C1 DOUB N N 4 1MX C1 N1 SING N N 5 1MX C1 C2 SING N N 6 1MX O1 C6 DOUB N N 7 1MX C2 C3 DOUB Y N 8 1MX C2 N4 SING Y N 9 1MX N2 C3 SING N N 10 1MX O2 C9 DOUB N N 11 1MX C3 N3 SING Y N 12 1MX N3 C4 DOUB Y N 13 1MX C4 C5 SING Y N 14 1MX C4 C6 SING N N 15 1MX N4 C5 DOUB Y N 16 1MX N5 C6 SING N N 17 1MX N5 C7 SING N N 18 1MX N6 C8 SING N N 19 1MX N6 C9 SING N N 20 1MX C7 C8 SING N N 21 1MX N7 C9 SING N N 22 1MX N7 C10 SING N N 23 1MX C10 C11 DOUB Y N 24 1MX C10 C15 SING Y N 25 1MX C11 C12 SING Y N 26 1MX C12 C13 DOUB Y N 27 1MX C13 C14 SING Y N 28 1MX C14 C15 DOUB Y N 29 1MX N HN SING N N 30 1MX N HNA SING N N 31 1MX N1 HN1 SING N N 32 1MX C5 H5 SING N N 33 1MX N5 HN5 SING N N 34 1MX N6 HN6 SING N N 35 1MX C7 H7 SING N N 36 1MX C7 H7A SING N N 37 1MX N7 HN7 SING N N 38 1MX C8 H8 SING N N 39 1MX C8 H8A SING N N 40 1MX C11 H11 SING N N 41 1MX C12 H12 SING N N 42 1MX C13 H13 SING N N 43 1MX C14 H14 SING N N 44 1MX C15 H15 SING N N 45 # 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 1MX SMILES ACDLabs 12.01 "O=C(Nc1ccccc1)NCCNC(=O)c2nc3N=C(N)NC(=O)c3nc2" 1MX InChI InChI 1.03 "InChI=1S/C16H16N8O3/c17-15-23-12-11(14(26)24-15)20-8-10(22-12)13(25)18-6-7-19-16(27)21-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,18,25)(H2,19,21,27)(H3,17,22,23,24,26)" 1MX InChIKey InChI 1.03 UGNDSTADFKFZJF-UHFFFAOYSA-N 1MX SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCCNC(=O)Nc3ccccc3" 1MX SMILES CACTVS 3.385 "NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCCNC(=O)Nc3ccccc3" 1MX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)NC(=O)NCCNC(=O)c2cnc3c(n2)N=C(NC3=O)N" 1MX SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)NC(=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 1MX "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-4-oxo-N-{2-[(phenylcarbamoyl)amino]ethyl}-3,4-dihydropteridine-7-carboxamide" 1MX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-azanyl-4-oxidanylidene-N-[2-(phenylcarbamoylamino)ethyl]-3H-pteridine-7-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1MX "Create component" 2013-10-18 RCSB 1MX "Other modification" 2013-10-21 RCSB 1MX "Initial release" 2014-01-15 RCSB #