data_Q2Y # _chem_comp.id Q2Y _chem_comp.name "4-OXO-3-[2-(5-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-THIOPHEN-2-YL)-ACETYLAMINO]-PENTANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H25 N5 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-01-09 _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 531.583 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q2Y _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1RWM _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 Q2Y O36 O36 O 0 1 N N N 33.030 61.855 2.217 1.803 -0.136 -4.287 O36 Q2Y 1 Q2Y C6 C6 C 0 1 N N N 34.240 61.655 2.466 2.870 -0.974 -4.308 C6 Q2Y 2 Q2Y O35 O35 O 0 1 N N N 35.142 62.391 2.004 2.850 -2.104 -3.838 O35 Q2Y 3 Q2Y C7 C7 C 0 1 N N N 34.647 60.489 3.348 4.072 -0.363 -4.985 C7 Q2Y 4 Q2Y C27 C27 C 0 1 N N S 33.492 59.927 4.179 5.369 -0.965 -4.461 C27 Q2Y 5 Q2Y C18 C18 C 0 1 N N N 33.711 58.449 4.398 6.564 -0.349 -5.172 C18 Q2Y 6 Q2Y O32 O32 O 0 1 N N N 33.398 57.682 3.499 7.075 0.710 -4.808 O32 Q2Y 7 Q2Y N5 N5 N 0 1 N N N 33.361 60.646 5.438 5.548 -0.735 -3.051 N5 Q2Y 8 Q2Y C10 C10 C 0 1 N N N 32.220 60.736 6.127 6.282 -1.590 -2.237 C10 Q2Y 9 Q2Y O33 O33 O 0 1 N N N 31.110 60.662 5.623 6.847 -2.611 -2.620 O33 Q2Y 10 Q2Y C9 C9 C 0 1 N N N 32.346 60.950 7.615 6.311 -1.106 -0.799 C9 Q2Y 11 Q2Y C12 C12 C 0 1 Y N N 31.576 62.187 8.022 7.141 -1.978 0.106 C12 Q2Y 12 Q2Y C21 C21 C 0 1 Y N N 30.451 62.182 8.597 6.730 -3.057 0.825 C21 Q2Y 13 Q2Y C23 C23 C 0 1 Y N N 30.029 63.458 9.004 7.808 -3.624 1.564 C23 Q2Y 14 Q2Y C14 C14 C 0 1 Y N N 30.812 64.394 8.671 8.988 -2.940 1.366 C14 Q2Y 15 Q2Y S37 S37 S 0 1 Y N N 32.073 63.753 7.821 8.792 -1.620 0.292 S37 Q2Y 16 Q2Y C17 C17 C 0 1 N N N 30.618 65.854 9.009 10.320 -3.214 1.947 C17 Q2Y 17 Q2Y N3 N3 N 0 1 N N N 31.858 66.518 9.381 11.111 -4.111 1.137 N3 Q2Y 18 Q2Y C19 C19 C 0 1 N N N 31.888 67.450 10.334 11.029 -5.489 1.258 C19 Q2Y 19 Q2Y O34 O34 O 0 1 N N N 30.905 67.675 11.018 10.295 -6.083 2.044 O34 Q2Y 20 Q2Y C20 C20 C 0 1 Y N N 33.134 68.243 10.619 11.927 -6.272 0.371 C20 Q2Y 21 Q2Y C22 C22 C 0 1 Y N N 33.030 69.547 11.104 12.334 -7.527 0.776 C22 Q2Y 22 Q2Y C11 C11 C 0 1 Y N N 34.175 70.292 11.388 13.178 -8.262 -0.056 C11 Q2Y 23 Q2Y C26 C26 C 0 1 Y N N 34.397 67.682 10.442 12.327 -5.720 -0.828 C26 Q2Y 24 Q2Y C25 C25 C 0 1 Y N N 35.543 68.428 10.734 13.172 -6.455 -1.660 C25 Q2Y 25 Q2Y C24 C24 C 0 1 Y N N 35.444 69.740 11.209 13.597 -7.726 -1.274 C24 Q2Y 26 Q2Y N2 N2 N 0 1 N N N 36.533 70.509 11.513 14.450 -8.470 -2.116 N2 Q2Y 27 Q2Y C13 C13 C 0 1 Y N N 37.850 70.147 11.429 15.024 -8.198 -3.373 C13 Q2Y 28 Q2Y C29 C29 C 0 1 Y N N 38.834 71.139 11.491 14.755 -6.995 -3.973 C29 Q2Y 29 Q2Y N4 N4 N 0 1 Y N N 40.136 70.805 11.430 15.271 -6.673 -5.173 N4 Q2Y 30 Q2Y C31 C31 C 0 1 Y N N 40.507 69.516 11.322 16.067 -7.575 -5.775 C31 Q2Y 31 Q2Y C30 C30 C 0 1 Y N N 41.860 69.169 11.262 16.629 -7.295 -7.018 C30 Q2Y 32 Q2Y C8 C8 C 0 1 Y N N 39.532 68.518 11.265 16.345 -8.810 -5.160 C8 Q2Y 33 Q2Y N1 N1 N 0 1 Y N N 38.232 68.857 11.327 15.819 -9.112 -3.960 N1 Q2Y 34 Q2Y C16 C16 C 0 1 Y N N 39.909 67.176 11.147 17.174 -9.720 -5.812 C16 Q2Y 35 Q2Y C28 C28 C 0 1 Y N N 41.261 66.832 11.086 17.731 -9.430 -7.057 C28 Q2Y 36 Q2Y C15 C15 C 0 1 Y N N 42.238 67.828 11.146 17.457 -8.213 -7.662 C15 Q2Y 37 Q2Y C1 C1 C 0 1 N N N ? ? ? 7.071 -1.077 -6.390 C1 Q2Y 38 Q2Y H36 H36 H 0 1 N N N 32.346 61.297 2.567 0.997 -0.501 -3.863 H36 Q2Y 39 Q2Y H71 1H7 H 0 1 N N N 35.506 60.768 4.002 4.040 0.722 -4.824 H71 Q2Y 40 Q2Y H72 2H7 H 0 1 N N N 35.129 59.685 2.744 3.965 -0.508 -6.067 H72 Q2Y 41 Q2Y H27 H27 H 0 1 N N N 32.533 60.066 3.627 5.397 -2.051 -4.598 H27 Q2Y 42 Q2Y HN5 HN5 H 0 1 N N N 34.142 61.132 5.879 5.118 0.087 -2.632 HN5 Q2Y 43 Q2Y H91 1H9 H 0 1 N N N 33.411 60.992 7.944 5.282 -1.058 -0.422 H91 Q2Y 44 Q2Y H92 2H9 H 0 1 N N N 32.033 60.051 8.196 6.699 -0.080 -0.783 H92 Q2Y 45 Q2Y H21 H21 H 0 1 N N N 29.924 61.221 8.723 5.717 -3.439 0.834 H21 Q2Y 46 Q2Y H23 H23 H 0 1 N N N 29.115 63.716 9.565 7.720 -4.491 2.206 H23 Q2Y 47 Q2Y H171 1H17 H 0 0 N N N 29.844 65.980 9.802 10.909 -2.289 2.071 H171 Q2Y 48 Q2Y H172 2H17 H 0 0 N N N 30.112 66.393 8.174 10.250 -3.668 2.950 H172 Q2Y 49 Q2Y HN3 HN3 H 0 1 N N N 32.760 66.318 8.948 11.787 -3.690 0.508 HN3 Q2Y 50 Q2Y H22 H22 H 0 1 N N N 32.034 69.993 11.264 12.013 -7.954 1.723 H22 Q2Y 51 Q2Y H11 H11 H 0 1 N N N 34.076 71.327 11.757 13.504 -9.252 0.253 H11 Q2Y 52 Q2Y H26 H26 H 0 1 N N N 34.490 66.648 10.071 12.002 -4.730 -1.139 H26 Q2Y 53 Q2Y H25 H25 H 0 1 N N N 36.538 67.976 10.588 13.493 -6.028 -2.606 H25 Q2Y 54 Q2Y HN2 HN2 H 0 1 N N N 36.391 70.832 12.470 14.699 -9.381 -1.740 HN2 Q2Y 55 Q2Y H29 H29 H 0 1 N N N 38.578 72.207 11.590 14.118 -6.244 -3.521 H29 Q2Y 56 Q2Y H30 H30 H 0 1 N N N 42.632 69.956 11.306 16.424 -6.344 -7.505 H30 Q2Y 57 Q2Y H16 H16 H 0 1 N N N 39.139 66.388 11.102 17.397 -10.679 -5.349 H16 Q2Y 58 Q2Y H28 H28 H 0 1 N N N 41.557 65.774 10.990 18.375 -10.153 -7.547 H28 Q2Y 59 Q2Y H15 H15 H 0 1 N N N 43.306 67.556 11.102 17.886 -7.974 -8.631 H15 Q2Y 60 Q2Y H11A 1H1 H 0 0 N N N -0.367 0.025 -1.052 7.388 -2.084 -6.110 H11A Q2Y 61 Q2Y H12 2H1 H 0 1 N N N 0.162 -1.091 0.162 6.282 -1.125 -7.145 H12 Q2Y 62 Q2Y H13 3H1 H 0 1 N N N -0.890 0.199 0.642 7.929 -0.542 -6.808 H13 Q2Y 63 # 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 Q2Y O36 C6 SING N N 1 Q2Y O36 H36 SING N N 2 Q2Y C6 O35 DOUB N N 3 Q2Y C6 C7 SING N N 4 Q2Y C7 C27 SING N N 5 Q2Y C7 H71 SING N N 6 Q2Y C7 H72 SING N N 7 Q2Y C27 C18 SING N N 8 Q2Y C27 N5 SING N N 9 Q2Y C27 H27 SING N N 10 Q2Y C18 O32 DOUB N N 11 Q2Y C18 C1 SING N N 12 Q2Y N5 C10 SING N N 13 Q2Y N5 HN5 SING N N 14 Q2Y C10 O33 DOUB N N 15 Q2Y C10 C9 SING N N 16 Q2Y C9 C12 SING N N 17 Q2Y C9 H91 SING N N 18 Q2Y C9 H92 SING N N 19 Q2Y C12 C21 DOUB Y N 20 Q2Y C12 S37 SING Y N 21 Q2Y C21 C23 SING Y N 22 Q2Y C21 H21 SING N N 23 Q2Y C23 C14 DOUB Y N 24 Q2Y C23 H23 SING N N 25 Q2Y C14 S37 SING Y N 26 Q2Y C14 C17 SING N N 27 Q2Y C17 N3 SING N N 28 Q2Y C17 H171 SING N N 29 Q2Y C17 H172 SING N N 30 Q2Y N3 C19 SING N N 31 Q2Y N3 HN3 SING N N 32 Q2Y C19 O34 DOUB N N 33 Q2Y C19 C20 SING N N 34 Q2Y C20 C22 DOUB Y N 35 Q2Y C20 C26 SING Y N 36 Q2Y C22 C11 SING Y N 37 Q2Y C22 H22 SING N N 38 Q2Y C11 C24 DOUB Y N 39 Q2Y C11 H11 SING N N 40 Q2Y C26 C25 DOUB Y N 41 Q2Y C26 H26 SING N N 42 Q2Y C25 C24 SING Y N 43 Q2Y C25 H25 SING N N 44 Q2Y C24 N2 SING N N 45 Q2Y N2 C13 SING N N 46 Q2Y N2 HN2 SING N N 47 Q2Y C13 C29 DOUB Y N 48 Q2Y C13 N1 SING Y N 49 Q2Y C29 N4 SING Y N 50 Q2Y C29 H29 SING N N 51 Q2Y N4 C31 DOUB Y N 52 Q2Y C31 C30 SING Y N 53 Q2Y C31 C8 SING Y N 54 Q2Y C30 C15 DOUB Y N 55 Q2Y C30 H30 SING N N 56 Q2Y C8 N1 DOUB Y N 57 Q2Y C8 C16 SING Y N 58 Q2Y C16 C28 DOUB Y N 59 Q2Y C16 H16 SING N N 60 Q2Y C28 C15 SING Y N 61 Q2Y C28 H28 SING N N 62 Q2Y C15 H15 SING N N 63 Q2Y C1 H11A SING N N 64 Q2Y C1 H12 SING N N 65 Q2Y C1 H13 SING N N 66 # 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 Q2Y SMILES ACDLabs 10.04 "O=C(NC(C(=O)C)CC(=O)O)Cc1sc(cc1)CNC(=O)c4ccc(Nc2nc3c(nc2)cccc3)cc4" Q2Y SMILES_CANONICAL CACTVS 3.341 "CC(=O)[C@H](CC(O)=O)NC(=O)Cc1sc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cc1" Q2Y SMILES CACTVS 3.341 "CC(=O)[CH](CC(O)=O)NC(=O)Cc1sc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cc1" Q2Y SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(s1)CNC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3" Q2Y SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)C(CC(=O)O)NC(=O)Cc1ccc(s1)CNC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3" Q2Y InChI InChI 1.03 "InChI=1S/C27H25N5O5S/c1-16(33)23(13-26(35)36)32-25(34)12-19-10-11-20(38-19)14-29-27(37)17-6-8-18(9-7-17)30-24-15-28-21-4-2-3-5-22(21)31-24/h2-11,15,23H,12-14H2,1H3,(H,29,37)(H,30,31)(H,32,34)(H,35,36)/t23-/m0/s1" Q2Y InChIKey InChI 1.03 AWDWUMHUHQJTTM-QHCPKHFHSA-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 Q2Y "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-4-oxo-3-[({5-[({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)methyl]thiophen-2-yl}acetyl)amino]pentanoic acid" Q2Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-4-oxo-3-[2-[5-[[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]methyl]thiophen-2-yl]ethanoylamino]pentanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q2Y "Create component" 2004-01-09 RCSB Q2Y "Modify descriptor" 2011-06-04 RCSB #