data_EM7 # _chem_comp.id EM7 _chem_comp.name "3-AMINO-N-METHYL-6-[3-(1H-TETRAZOL-5-YL)PHENYL]PYRAZINE-2-CARBOXAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-22 _chem_comp.pdbx_modified_date 2014-09-05 _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 296.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EM7 _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 4ANU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 EM7 C13 C13 C 0 1 N N N 47.875 16.104 31.960 5.705 2.293 0.084 C13 EM7 1 EM7 N7 N7 N 0 1 N N N 47.316 14.827 31.476 4.402 1.628 0.020 N7 EM7 2 EM7 C12 C12 C 0 1 N N N 48.141 13.938 30.898 4.328 0.283 0.073 C12 EM7 3 EM7 O1 O1 O 0 1 N N N 49.348 14.133 30.778 5.343 -0.378 0.175 O1 EM7 4 EM7 C5 C5 C 0 1 Y N N 47.487 12.611 30.419 3.013 -0.388 0.009 C5 EM7 5 EM7 N6 N6 N 0 1 Y N N 46.204 12.427 30.716 1.897 0.333 0.005 N6 EM7 6 EM7 C4 C4 C 0 1 Y N N 48.153 11.582 29.728 2.940 -1.789 -0.055 C4 EM7 7 EM7 N8 N8 N 0 1 N N N 49.431 11.687 29.401 4.097 -2.544 -0.056 N8 EM7 8 EM7 N5 N5 N 0 1 Y N N 47.504 10.464 29.362 1.755 -2.388 -0.113 N5 EM7 9 EM7 C3 C3 C 0 1 Y N N 46.228 10.313 29.667 0.650 -1.668 -0.111 C3 EM7 10 EM7 C2 C2 C 0 1 Y N N 45.547 11.323 30.358 0.719 -0.273 -0.053 C2 EM7 11 EM7 C7 C7 C 0 1 Y N N 44.207 11.243 30.734 -0.528 0.531 -0.058 C7 EM7 12 EM7 C8 C8 C 0 1 Y N N 43.784 11.990 31.833 -1.766 -0.102 -0.014 C8 EM7 13 EM7 C6 C6 C 0 1 Y N N 43.280 10.436 30.086 -0.461 1.923 -0.100 C6 EM7 14 EM7 C11 C11 C 0 1 Y N N 41.951 10.404 30.543 -1.620 2.674 -0.105 C11 EM7 15 EM7 C10 C10 C 0 1 Y N N 41.526 11.161 31.637 -2.852 2.052 -0.066 C10 EM7 16 EM7 C9 C9 C 0 1 Y N N 42.462 11.958 32.283 -2.932 0.659 -0.018 C9 EM7 17 EM7 C1 C1 C 0 1 Y N N 42.105 12.750 33.370 -4.253 -0.007 0.028 C1 EM7 18 EM7 N2 N2 N 0 1 Y N N 41.713 12.373 34.577 -4.474 -1.304 0.076 N2 EM7 19 EM7 N3 N3 N 0 1 Y N N 41.514 13.407 35.228 -5.735 -1.544 0.106 N3 EM7 20 EM7 N4 N4 N 0 1 Y N N 41.740 14.421 34.548 -6.403 -0.442 0.081 N4 EM7 21 EM7 N1 N1 N 0 1 Y N N 42.100 14.080 33.420 -5.464 0.603 0.035 N1 EM7 22 EM7 H131 H131 H 0 0 N N N 47.072 16.712 32.403 6.197 2.039 1.024 H131 EM7 23 EM7 H132 H132 H 0 0 N N N 48.644 15.903 32.720 6.324 1.962 -0.750 H132 EM7 24 EM7 H133 H133 H 0 0 N N N 48.326 16.649 31.118 5.566 3.372 0.027 H133 EM7 25 EM7 H7 H7 H 0 1 N N N 46.341 14.627 31.576 3.592 2.155 -0.061 H7 EM7 26 EM7 H81N H81N H 0 0 N N N 49.717 10.867 28.906 4.958 -2.113 0.065 H81N EM7 27 EM7 H82N H82N H 0 0 N N N 49.561 12.490 28.819 4.050 -3.505 -0.179 H82N EM7 28 EM7 H3 H3 H 0 1 N N N 45.709 9.409 29.383 -0.312 -2.158 -0.158 H3 EM7 29 EM7 H8 H8 H 0 1 N N N 44.499 12.611 32.351 -1.822 -1.180 0.023 H8 EM7 30 EM7 H6 H6 H 0 1 N N N 43.578 9.838 29.238 0.500 2.416 -0.130 H6 EM7 31 EM7 H11 H11 H 0 1 N N N 41.237 9.775 30.033 -1.563 3.752 -0.138 H11 EM7 32 EM7 H10 H10 H 0 1 N N N 40.499 11.128 31.971 -3.755 2.644 -0.069 H10 EM7 33 EM7 H1 H1 H 0 1 N N N 42.346 14.696 32.672 -5.643 1.556 0.011 H1 EM7 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 EM7 C13 N7 SING N N 1 EM7 N7 C12 SING N N 2 EM7 C12 O1 DOUB N N 3 EM7 C12 C5 SING N N 4 EM7 C5 N6 DOUB Y N 5 EM7 C5 C4 SING Y N 6 EM7 N6 C2 SING Y N 7 EM7 C4 N8 SING N N 8 EM7 C4 N5 DOUB Y N 9 EM7 N5 C3 SING Y N 10 EM7 C3 C2 DOUB Y N 11 EM7 C2 C7 SING N N 12 EM7 C7 C8 SING Y N 13 EM7 C7 C6 DOUB Y N 14 EM7 C8 C9 DOUB Y N 15 EM7 C6 C11 SING Y N 16 EM7 C11 C10 DOUB Y N 17 EM7 C10 C9 SING Y N 18 EM7 C9 C1 SING N N 19 EM7 C1 N2 DOUB Y N 20 EM7 C1 N1 SING Y N 21 EM7 N2 N3 SING Y N 22 EM7 N3 N4 DOUB Y N 23 EM7 N4 N1 SING Y N 24 EM7 C13 H131 SING N N 25 EM7 C13 H132 SING N N 26 EM7 C13 H133 SING N N 27 EM7 N7 H7 SING N N 28 EM7 N8 H81N SING N N 29 EM7 N8 H82N SING N N 30 EM7 C3 H3 SING N N 31 EM7 C8 H8 SING N N 32 EM7 C6 H6 SING N N 33 EM7 C11 H11 SING N N 34 EM7 C10 H10 SING N N 35 EM7 N1 H1 SING N N 36 # 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 EM7 SMILES ACDLabs 12.01 "O=C(NC)c3nc(c1cccc(c1)c2nnnn2)cnc3N" EM7 InChI InChI 1.03 "InChI=1S/C13H12N8O/c1-15-13(22)10-11(14)16-6-9(17-10)7-3-2-4-8(5-7)12-18-20-21-19-12/h2-6H,1H3,(H2,14,16)(H,15,22)(H,18,19,20,21)" EM7 InChIKey InChI 1.03 PLUDSXLHMVRUKP-UHFFFAOYSA-N EM7 SMILES_CANONICAL CACTVS 3.385 "CNC(=O)c1nc(cnc1N)c2cccc(c2)c3[nH]nnn3" EM7 SMILES CACTVS 3.385 "CNC(=O)c1nc(cnc1N)c2cccc(c2)c3[nH]nnn3" EM7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNC(=O)c1c(ncc(n1)c2cccc(c2)c3[nH]nnn3)N" EM7 SMILES "OpenEye OEToolkits" 1.9.2 "CNC(=O)c1c(ncc(n1)c2cccc(c2)c3[nH]nnn3)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 EM7 "SYSTEMATIC NAME" ACDLabs 12.01 "3-amino-N-methyl-6-[3-(1H-tetrazol-5-yl)phenyl]pyrazine-2-carboxamide" EM7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-azanyl-N-methyl-6-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]pyrazine-2-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 EM7 "Create component" 2012-03-22 EBI EM7 "Modify descriptor" 2014-09-05 RCSB #