data_EV2 # _chem_comp.id EV2 _chem_comp.name 3-pyrrolidin-1-ylquinoxalin-2-amine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-18 _chem_comp.pdbx_modified_date 2011-06-04 _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 214.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EV2 _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 3HW1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 EV2 N12 N12 N 0 1 N N N -37.016 -46.437 23.095 -0.796 2.800 0.014 N12 EV2 1 EV2 C10 C10 C 0 1 Y N N -38.250 -45.821 22.819 -0.036 1.640 0.004 C10 EV2 2 EV2 N8 N8 N 0 1 Y N N -39.019 -46.382 21.811 1.278 1.719 0.012 N8 EV2 3 EV2 C6 C6 C 0 1 Y N N -40.246 -45.833 21.480 2.013 0.597 0.003 C6 EV2 4 EV2 C4 C4 C 0 1 Y N N -41.008 -46.400 20.473 3.416 0.655 0.011 C4 EV2 5 EV2 C2 C2 C 0 1 Y N N -42.240 -45.857 20.132 4.140 -0.498 0.002 C2 EV2 6 EV2 C9 C9 C 0 1 Y N N -38.713 -44.689 23.508 -0.678 0.379 -0.007 C9 EV2 7 EV2 N7 N7 N 0 1 Y N N -39.954 -44.150 23.168 0.032 -0.730 -0.016 N7 EV2 8 EV2 C5 C5 C 0 1 Y N N -40.721 -44.710 22.159 1.371 -0.664 -0.014 C5 EV2 9 EV2 C3 C3 C 0 1 Y N N -41.956 -44.169 21.817 2.150 -1.832 -0.023 C3 EV2 10 EV2 C1 C1 C 0 1 Y N N -42.719 -44.742 20.799 3.509 -1.739 -0.014 C1 EV2 11 EV2 N11 N11 N 0 1 N N N -38.001 -44.053 24.565 -2.063 0.310 -0.009 N11 EV2 12 EV2 C16 C16 C 0 1 N N N -36.961 -43.031 24.389 -2.561 -0.403 1.187 C16 EV2 13 EV2 C14 C14 C 0 1 N N N -36.663 -42.515 25.788 -3.823 -1.175 0.761 C14 EV2 14 EV2 C13 C13 C 0 1 N N N -36.944 -43.662 26.714 -3.986 -0.881 -0.748 C13 EV2 15 EV2 C15 C15 C 0 1 N N N -37.722 -44.676 25.887 -2.556 -0.465 -1.176 C15 EV2 16 EV2 HN12 HN12 H 0 0 N N N -36.517 -46.583 22.241 -0.363 3.663 0.110 HN12 EV2 17 EV2 HN1A HN1A H 0 0 N N N -36.478 -45.849 23.698 -1.760 2.749 -0.079 HN1A EV2 18 EV2 H4 H4 H 0 1 N N N -40.642 -47.271 19.949 3.918 1.611 0.024 H4 EV2 19 EV2 H2 H2 H 0 1 N N N -42.826 -46.306 19.344 5.219 -0.450 0.009 H2 EV2 20 EV2 H3 H3 H 0 1 N N N -42.326 -43.301 22.342 1.673 -2.801 -0.036 H3 EV2 21 EV2 H1 H1 H 0 1 N N N -43.676 -44.319 20.533 4.105 -2.639 -0.021 H1 EV2 22 EV2 H16 H16 H 0 1 N N N -36.060 -43.464 23.931 -1.803 -1.099 1.547 H16 EV2 23 EV2 H16A H16A H 0 0 N N N -37.292 -42.224 23.719 -2.811 0.315 1.969 H16A EV2 24 EV2 H14 H14 H 0 1 N N N -35.613 -42.197 25.870 -3.685 -2.244 0.925 H14 EV2 25 EV2 H14A H14A H 0 0 N N N -37.279 -41.637 26.034 -4.691 -0.815 1.313 H14A EV2 26 EV2 H13 H13 H 0 1 N N N -36.007 -44.100 27.088 -4.305 -1.775 -1.283 H13 EV2 27 EV2 H13A H13A H 0 0 N N N -37.513 -43.339 27.598 -4.689 -0.064 -0.907 H13A EV2 28 EV2 H15 H15 H 0 1 N N N -38.665 -44.933 26.392 -2.589 0.160 -2.068 H15 EV2 29 EV2 H15A H15A H 0 0 N N N -37.141 -45.602 25.764 -1.934 -1.345 -1.345 H15A EV2 30 # 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 EV2 N12 C10 SING N N 1 EV2 C10 N8 DOUB Y N 2 EV2 C10 C9 SING Y N 3 EV2 N8 C6 SING Y N 4 EV2 C6 C4 DOUB Y N 5 EV2 C6 C5 SING Y N 6 EV2 C4 C2 SING Y N 7 EV2 C2 C1 DOUB Y N 8 EV2 C9 N7 DOUB Y N 9 EV2 C9 N11 SING N N 10 EV2 N7 C5 SING Y N 11 EV2 C5 C3 DOUB Y N 12 EV2 C3 C1 SING Y N 13 EV2 N11 C16 SING N N 14 EV2 N11 C15 SING N N 15 EV2 C16 C14 SING N N 16 EV2 C14 C13 SING N N 17 EV2 C13 C15 SING N N 18 EV2 N12 HN12 SING N N 19 EV2 N12 HN1A SING N N 20 EV2 C4 H4 SING N N 21 EV2 C2 H2 SING N N 22 EV2 C3 H3 SING N N 23 EV2 C1 H1 SING N N 24 EV2 C16 H16 SING N N 25 EV2 C16 H16A SING N N 26 EV2 C14 H14 SING N N 27 EV2 C14 H14A SING N N 28 EV2 C13 H13 SING N N 29 EV2 C13 H13A SING N N 30 EV2 C15 H15 SING N N 31 EV2 C15 H15A SING N N 32 # 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 EV2 SMILES ACDLabs 10.04 "n1c3ccccc3nc(c1N2CCCC2)N" EV2 SMILES_CANONICAL CACTVS 3.341 Nc1nc2ccccc2nc1N3CCCC3 EV2 SMILES CACTVS 3.341 Nc1nc2ccccc2nc1N3CCCC3 EV2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)nc(c(n2)N3CCCC3)N" EV2 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)nc(c(n2)N3CCCC3)N" EV2 InChI InChI 1.03 "InChI=1S/C12H14N4/c13-11-12(16-7-3-4-8-16)15-10-6-2-1-5-9(10)14-11/h1-2,5-6H,3-4,7-8H2,(H2,13,14)" EV2 InChIKey InChI 1.03 LWWDIFFPFOZSSB-UHFFFAOYSA-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 EV2 "SYSTEMATIC NAME" ACDLabs 10.04 3-pyrrolidin-1-ylquinoxalin-2-amine EV2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-pyrrolidin-1-ylquinoxalin-2-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EV2 "Create component" 2009-06-18 PDBJ EV2 "Modify aromatic_flag" 2011-06-04 RCSB EV2 "Modify descriptor" 2011-06-04 RCSB #