data_34Q # _chem_comp.id 34Q _chem_comp.name "(3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-06 _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 339.392 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 34Q _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 2RIP _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 34Q N1 N1 N 0 1 N N N 63.361 52.932 84.306 -0.020 1.018 0.096 N1 34Q 1 34Q N3 N3 N 0 1 N N N 62.243 54.550 86.782 1.770 -0.905 1.998 N3 34Q 2 34Q C4 C4 C 0 1 N N N 64.808 53.290 87.710 3.618 0.407 0.453 C4 34Q 3 34Q C5 C5 C 0 1 N N N 65.298 53.167 90.090 6.053 -0.200 0.390 C5 34Q 4 34Q C6 C6 C 0 1 N N N 64.982 52.184 91.245 6.913 -0.567 -0.845 C6 34Q 5 34Q C7 C7 C 0 1 N N N 63.968 51.428 89.137 4.597 -1.141 -1.259 C7 34Q 6 34Q C8 C8 C 0 1 N N N 63.952 51.212 90.652 6.031 -1.645 -1.529 C8 34Q 7 34Q C10 C10 C 0 1 N N N 63.537 52.754 82.975 -1.107 1.773 -0.159 C10 34Q 8 34Q C13 C13 C 0 1 Y N N 60.105 52.026 80.399 -4.928 0.096 -0.281 C13 34Q 9 34Q C15 C15 C 0 1 Y N N 59.121 54.134 81.273 -3.956 -2.087 0.216 C15 34Q 10 34Q C17 C17 C 0 1 Y N N 62.285 52.420 82.003 -2.451 1.150 -0.196 C17 34Q 11 34Q O2 O2 O 0 1 N N N 64.687 52.916 82.489 -0.984 2.966 -0.359 O2 34Q 12 34Q C18 C18 C 0 1 Y N N 62.187 51.199 81.108 -3.580 1.943 -0.462 C18 34Q 13 34Q N5 N5 N 0 1 Y N N 61.139 51.043 80.351 -4.778 1.407 -0.499 N5 34Q 14 34Q C14 C14 C 0 1 Y N N 60.190 53.107 81.208 -3.788 -0.707 -0.011 C14 34Q 15 34Q N4 N4 N 0 1 Y N N 61.314 53.299 82.018 -2.578 -0.148 0.022 N4 34Q 16 34Q C16 C16 C 0 1 Y N N 57.977 54.012 80.489 -5.202 -2.630 0.175 C16 34Q 17 34Q C12 C12 C 0 1 Y N N 58.895 51.883 79.558 -6.198 -0.504 -0.320 C12 34Q 18 34Q C11 C11 C 0 1 Y N N 57.857 52.833 79.613 -6.320 -1.841 -0.095 C11 34Q 19 34Q C1 C1 C 0 1 N N N 64.409 53.438 85.166 1.370 1.506 0.162 C1 34Q 20 34Q C2 C2 C 0 1 N N R 64.005 52.810 86.499 2.241 0.262 -0.144 C2 34Q 21 34Q C3 C3 C 0 1 N N R 62.506 53.124 86.520 1.442 -0.861 0.567 C3 34Q 22 34Q C9 C9 C 0 1 N N N 62.157 52.687 85.093 -0.025 -0.428 0.361 C9 34Q 23 34Q O1 O1 O 0 1 N N N 65.545 54.269 87.554 3.786 1.117 1.421 O1 34Q 24 34Q N2 N2 N 0 1 N N N 64.693 52.659 88.879 4.660 -0.252 -0.090 N2 34Q 25 34Q HN3 HN3 H 0 1 N N N 62.183 54.703 87.768 1.178 -1.563 2.484 HN3 34Q 26 34Q HN3A HN3A H 0 0 N N N 62.987 55.101 86.404 2.744 -1.123 2.140 HN3A 34Q 27 34Q H5 H5 H 0 1 N N N 64.888 54.161 90.323 6.206 -0.927 1.188 H5 34Q 28 34Q H5A H5A H 0 1 N N N 66.386 53.257 89.959 6.298 0.803 0.738 H5A 34Q 29 34Q H6 H6 H 0 1 N N N 65.887 51.652 91.573 7.050 0.296 -1.496 H6 34Q 30 34Q H6A H6A H 0 1 N N N 64.601 52.700 92.138 7.874 -0.983 -0.543 H6A 34Q 31 34Q H7 H7 H 0 1 N N N 64.467 50.583 88.639 4.229 -0.591 -2.124 H7 34Q 32 34Q H7A H7A H 0 1 N N N 62.942 51.494 88.745 3.941 -1.985 -1.047 H7A 34Q 33 34Q H8 H8 H 0 1 N N N 64.220 50.173 90.895 6.230 -1.684 -2.600 H8 34Q 34 34Q H8A H8A H 0 1 N N N 62.950 51.396 91.067 6.189 -2.621 -1.070 H8A 34Q 35 34Q H15 H15 H 0 1 N N N 59.231 54.982 81.933 -3.099 -2.711 0.422 H15 34Q 36 34Q H18 H18 H 0 1 N N N 62.980 50.465 81.099 -3.461 3.002 -0.638 H18 34Q 37 34Q H16 H16 H 0 1 N N N 57.199 54.761 80.522 -5.327 -3.688 0.350 H16 34Q 38 34Q H12 H12 H 0 1 N N N 58.807 51.037 78.892 -7.074 0.093 -0.527 H12 34Q 39 34Q H11 H11 H 0 1 N N N 56.970 52.697 79.011 -7.299 -2.297 -0.122 H11 34Q 40 34Q H1 H1 H 0 1 N N N 65.411 53.125 84.839 1.536 2.280 -0.588 H1 34Q 41 34Q H1A H1A H 0 1 N N N 64.490 54.535 85.186 1.591 1.888 1.158 H1A 34Q 42 34Q H2 H2 H 0 1 N N N 64.224 51.735 86.577 2.300 0.081 -1.218 H2 34Q 43 34Q H3 H3 H 0 1 N N N 61.917 52.633 87.309 1.634 -1.827 0.099 H3 34Q 44 34Q H9 H9 H 0 1 N N N 61.309 53.269 84.702 -0.605 -0.639 1.259 H9 34Q 45 34Q H9A H9A H 0 1 N N N 61.854 51.630 85.054 -0.450 -0.960 -0.491 H9A 34Q 46 # 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 34Q N1 C10 SING N N 1 34Q N1 C1 SING N N 2 34Q N1 C9 SING N N 3 34Q N3 C3 SING N N 4 34Q C4 C2 SING N N 5 34Q C4 O1 DOUB N N 6 34Q C4 N2 SING N N 7 34Q C5 C6 SING N N 8 34Q C5 N2 SING N N 9 34Q C6 C8 SING N N 10 34Q C7 C8 SING N N 11 34Q C7 N2 SING N N 12 34Q C10 C17 SING N N 13 34Q C10 O2 DOUB N N 14 34Q C13 N5 DOUB Y N 15 34Q C13 C14 SING Y N 16 34Q C13 C12 SING Y N 17 34Q C15 C14 SING Y N 18 34Q C15 C16 DOUB Y N 19 34Q C17 C18 DOUB Y N 20 34Q C17 N4 SING Y N 21 34Q C18 N5 SING Y N 22 34Q C14 N4 DOUB Y N 23 34Q C16 C11 SING Y N 24 34Q C12 C11 DOUB Y N 25 34Q C1 C2 SING N N 26 34Q C2 C3 SING N N 27 34Q C3 C9 SING N N 28 34Q N3 HN3 SING N N 29 34Q N3 HN3A SING N N 30 34Q C5 H5 SING N N 31 34Q C5 H5A SING N N 32 34Q C6 H6 SING N N 33 34Q C6 H6A SING N N 34 34Q C7 H7 SING N N 35 34Q C7 H7A SING N N 36 34Q C8 H8 SING N N 37 34Q C8 H8A SING N N 38 34Q C15 H15 SING N N 39 34Q C18 H18 SING N N 40 34Q C16 H16 SING N N 41 34Q C12 H12 SING N N 42 34Q C11 H11 SING N N 43 34Q C1 H1 SING N N 44 34Q C1 H1A SING N N 45 34Q C2 H2 SING N N 46 34Q C3 H3 SING N N 47 34Q C9 H9 SING N N 48 34Q C9 H9A SING N N 49 # 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 34Q SMILES ACDLabs 10.04 "O=C(N1CCCC1)C4C(N)CN(C(=O)c2nc3c(nc2)cccc3)C4" 34Q SMILES_CANONICAL CACTVS 3.341 "N[C@H]1CN(C[C@H]1C(=O)N2CCCC2)C(=O)c3cnc4ccccc4n3" 34Q SMILES CACTVS 3.341 "N[CH]1CN(C[CH]1C(=O)N2CCCC2)C(=O)c3cnc4ccccc4n3" 34Q SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)ncc(n2)C(=O)N3C[C@H]([C@H](C3)N)C(=O)N4CCCC4" 34Q SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)ncc(n2)C(=O)N3CC(C(C3)N)C(=O)N4CCCC4" 34Q InChI InChI 1.03 "InChI=1S/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2/t12-,13+/m1/s1" 34Q InChIKey InChI 1.03 XDSKICAQKGYYJF-OLZOCXBDSA-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 34Q "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine" 34Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3R,4R)-4-amino-1-quinoxalin-2-ylcarbonyl-pyrrolidin-3-yl]-pyrrolidin-1-yl-methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 34Q "Create component" 2008-02-06 RCSB 34Q "Modify aromatic_flag" 2011-06-04 RCSB 34Q "Modify descriptor" 2011-06-04 RCSB #