data_HQC # _chem_comp.id HQC _chem_comp.name "3-{6-[(8-HYDROXY-QUINOLINE-2-CARBONYL)-AMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-4-OXO-BUTYRI ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H25 N3 O6 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 483.537 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HQC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1RWP _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 HQC O33 O33 O 0 1 N N N 33.350 58.168 3.695 6.131 0.174 -2.465 O33 HQC 1 HQC C20 C20 C 0 1 N N N 33.753 58.888 4.593 6.687 1.126 -1.972 C20 HQC 2 HQC C17 C17 C 0 1 N N S 33.583 60.382 4.473 6.395 1.515 -0.546 C17 HQC 3 HQC C9 C9 C 0 1 N N N 34.735 60.971 3.657 7.685 1.452 0.274 C9 HQC 4 HQC C11 C11 C 0 1 N N N 34.251 62.004 2.658 7.418 1.958 1.669 C11 HQC 5 HQC O32 O32 O 0 1 N N N 33.039 62.047 2.348 6.310 2.330 1.975 O32 HQC 6 HQC O29 O29 O 0 1 N N N 35.087 62.793 2.166 8.412 1.994 2.571 O29 HQC 7 HQC N1 N1 N 0 1 N N N 33.476 61.023 5.775 5.411 0.589 0.020 N1 HQC 8 HQC C19 C19 C 0 1 N N N 32.320 61.091 6.444 4.094 0.804 -0.172 C19 HQC 9 HQC O30 O30 O 0 1 N N N 31.252 60.736 5.965 3.724 1.764 -0.814 O30 HQC 10 HQC C10 C10 C 0 1 N N R 32.383 61.644 7.845 3.082 -0.148 0.410 C10 HQC 11 HQC C14 C14 C 0 1 Y N N 32.257 60.597 8.921 3.311 -1.528 -0.149 C14 HQC 12 HQC S35 S35 S 0 1 Y N N 31.527 59.062 8.725 3.263 -2.075 -1.848 S35 HQC 13 HQC C7 C7 C 0 1 Y N N 31.851 58.652 10.335 3.640 -3.797 -1.569 C7 HQC 14 HQC C15 C15 C 0 1 Y N N 32.498 59.622 11.001 3.775 -3.840 -0.221 C15 HQC 15 HQC C5 C5 C 0 1 Y N N 32.735 60.785 10.221 3.611 -2.676 0.506 C5 HQC 16 HQC C12 C12 C 0 1 N N N 31.281 62.680 8.042 1.672 0.322 0.048 C12 HQC 17 HQC C13 C13 C 0 1 N N N 31.805 64.088 7.793 0.642 -0.572 0.742 C13 HQC 18 HQC C6 C6 C 0 1 N N N 30.726 64.969 7.174 -0.768 -0.101 0.379 C6 HQC 19 HQC C16 C16 C 0 1 N N N 29.808 65.582 8.227 -1.798 -0.995 1.073 C16 HQC 20 HQC N3 N3 N 0 1 N N N 30.529 66.376 9.210 -3.148 -0.545 0.725 N3 HQC 21 HQC C8 C8 C 0 1 N N N 30.296 67.674 9.393 -4.222 -1.188 1.225 C8 HQC 22 HQC O31 O31 O 0 1 N N N 29.309 68.233 8.933 -4.071 -2.141 1.963 O31 HQC 23 HQC C18 C18 C 0 1 Y N N 31.285 68.475 10.190 -5.588 -0.732 0.874 C18 HQC 24 HQC N2 N2 N 0 1 Y N N 32.582 68.490 9.829 -5.735 0.307 0.075 N2 HQC 25 HQC C24 C24 C 0 1 Y N N 30.852 69.198 11.301 -6.695 -1.413 1.403 C24 HQC 26 HQC C23 C23 C 0 1 Y N N 31.777 69.939 12.031 -7.958 -1.004 1.087 C23 HQC 27 HQC C22 C22 C 0 1 Y N N 33.111 69.941 11.630 -8.104 0.104 0.230 C22 HQC 28 HQC C4 C4 C 0 1 Y N N 34.052 70.684 12.342 -9.373 0.579 -0.136 C4 HQC 29 HQC C21 C21 C 0 1 Y N N 33.498 69.201 10.513 -6.943 0.748 -0.271 C21 HQC 30 HQC C25 C25 C 0 1 Y N N 34.831 69.207 10.107 -7.093 1.859 -1.132 C25 HQC 31 HQC O28 O28 O 0 1 N N N 35.217 68.507 9.044 -5.998 2.493 -1.625 O28 HQC 32 HQC C26 C26 C 0 1 Y N N 35.776 69.948 10.818 -8.345 2.291 -1.464 C26 HQC 33 HQC C27 C27 C 0 1 Y N N 35.388 70.688 11.935 -9.479 1.653 -0.968 C27 HQC 34 HQC H20 H20 H 0 1 N N N 34.204 58.279 5.394 7.394 1.699 -2.554 H20 HQC 35 HQC H17 H17 H 0 1 N N N 32.624 60.582 3.940 5.997 2.529 -0.520 H17 HQC 36 HQC H91 1H9 H 0 1 N N N 35.328 60.170 3.157 8.446 2.073 -0.198 H91 HQC 37 HQC H92 2H9 H 0 1 N N N 35.529 61.389 4.320 8.035 0.421 0.322 H92 HQC 38 HQC H29 H29 H 0 1 N N N 34.784 63.440 1.540 8.241 2.319 3.466 H29 HQC 39 HQC HN1 HN1 H 0 1 N N N 34.267 61.455 6.252 5.706 -0.179 0.534 HN1 HQC 40 HQC H10 H10 H 0 1 N N N 33.395 62.101 7.948 3.189 -0.173 1.495 H10 HQC 41 HQC H7 H7 H 0 1 N N N 31.642 57.758 10.946 3.736 -4.598 -2.288 H7 HQC 42 HQC H15 H15 H 0 1 N N N 32.796 59.482 12.054 4.011 -4.769 0.277 H15 HQC 43 HQC H5 H5 H 0 1 N N N 33.224 61.708 10.576 3.714 -2.682 1.582 H5 HQC 44 HQC H121 1H12 H 0 0 N N N 30.806 62.590 9.047 1.537 1.353 0.375 H121 HQC 45 HQC H122 2H12 H 0 0 N N N 30.389 62.456 7.412 1.535 0.263 -1.032 H122 HQC 46 HQC H131 1H13 H 0 0 N N N 32.733 64.079 7.175 0.776 -1.603 0.415 H131 HQC 47 HQC H132 2H13 H 0 0 N N N 32.224 64.541 8.721 0.778 -0.512 1.821 H132 HQC 48 HQC H61 1H6 H 0 1 N N N 30.142 64.411 6.405 -0.903 0.930 0.706 H61 HQC 49 HQC H62 2H6 H 0 1 N N N 31.173 65.755 6.521 -0.904 -0.161 -0.701 H62 HQC 50 HQC H161 1H16 H 0 0 N N N 29.190 64.798 8.723 -1.663 -2.026 0.746 H161 HQC 51 HQC H162 2H16 H 0 0 N N N 28.996 66.178 7.750 -1.662 -0.936 2.153 H162 HQC 52 HQC HN3 HN3 H 0 1 N N N 31.254 65.993 9.818 -3.269 0.216 0.136 HN3 HQC 53 HQC H24 H24 H 0 1 N N N 29.790 69.184 11.599 -6.548 -2.260 2.057 H24 HQC 54 HQC H23 H23 H 0 1 N N N 31.457 70.517 12.915 -8.822 -1.515 1.484 H23 HQC 55 HQC H4 H4 H 0 1 N N N 33.740 71.267 13.225 -10.262 0.095 0.240 H4 HQC 56 HQC H28 H28 H 0 1 N N N 36.126 68.511 8.767 -5.772 3.191 -0.994 H28 HQC 57 HQC H26 H26 H 0 1 N N N 36.831 69.949 10.497 -8.458 3.140 -2.122 H26 HQC 58 HQC H27 H27 H 0 1 N N N 36.136 71.275 12.495 -10.457 2.016 -1.246 H27 HQC 59 # 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 HQC O33 C20 DOUB N N 1 HQC C20 C17 SING N N 2 HQC C20 H20 SING N N 3 HQC C17 C9 SING N N 4 HQC C17 N1 SING N N 5 HQC C17 H17 SING N N 6 HQC C9 C11 SING N N 7 HQC C9 H91 SING N N 8 HQC C9 H92 SING N N 9 HQC C11 O32 DOUB N N 10 HQC C11 O29 SING N N 11 HQC O29 H29 SING N N 12 HQC N1 C19 SING N N 13 HQC N1 HN1 SING N N 14 HQC C19 O30 DOUB N N 15 HQC C19 C10 SING N N 16 HQC C10 C14 SING N N 17 HQC C10 C12 SING N N 18 HQC C10 H10 SING N N 19 HQC C14 S35 SING Y N 20 HQC C14 C5 DOUB Y N 21 HQC S35 C7 SING Y N 22 HQC C7 C15 DOUB Y N 23 HQC C7 H7 SING N N 24 HQC C15 C5 SING Y N 25 HQC C15 H15 SING N N 26 HQC C5 H5 SING N N 27 HQC C12 C13 SING N N 28 HQC C12 H121 SING N N 29 HQC C12 H122 SING N N 30 HQC C13 C6 SING N N 31 HQC C13 H131 SING N N 32 HQC C13 H132 SING N N 33 HQC C6 C16 SING N N 34 HQC C6 H61 SING N N 35 HQC C6 H62 SING N N 36 HQC C16 N3 SING N N 37 HQC C16 H161 SING N N 38 HQC C16 H162 SING N N 39 HQC N3 C8 SING N N 40 HQC N3 HN3 SING N N 41 HQC C8 O31 DOUB N N 42 HQC C8 C18 SING N N 43 HQC C18 N2 DOUB Y N 44 HQC C18 C24 SING Y N 45 HQC N2 C21 SING Y N 46 HQC C24 C23 DOUB Y N 47 HQC C24 H24 SING N N 48 HQC C23 C22 SING Y N 49 HQC C23 H23 SING N N 50 HQC C22 C4 SING Y N 51 HQC C22 C21 DOUB Y N 52 HQC C4 C27 DOUB Y N 53 HQC C4 H4 SING N N 54 HQC C21 C25 SING Y N 55 HQC C25 O28 SING N N 56 HQC C25 C26 DOUB Y N 57 HQC O28 H28 SING N N 58 HQC C26 C27 SING Y N 59 HQC C26 H26 SING N N 60 HQC C27 H27 SING N N 61 # 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 HQC SMILES ACDLabs 10.04 "O=C(O)CC(C=O)NC(=O)C(c1sccc1)CCCCNC(=O)c2nc3c(cc2)cccc3O" HQC SMILES_CANONICAL CACTVS 3.341 "OC(=O)C[C@H](NC(=O)[C@@H](CCCCNC(=O)c1ccc2cccc(O)c2n1)c3sccc3)C=O" HQC SMILES CACTVS 3.341 "OC(=O)C[CH](NC(=O)[CH](CCCCNC(=O)c1ccc2cccc(O)c2n1)c3sccc3)C=O" HQC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2ccc(nc2c(c1)O)C(=O)NCCCC[C@@H](c3cccs3)C(=O)N[C@@H](CC(=O)O)C=O" HQC SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2ccc(nc2c(c1)O)C(=O)NCCCCC(c3cccs3)C(=O)NC(CC(=O)O)C=O" HQC InChI InChI 1.03 "InChI=1S/C24H25N3O6S/c28-14-16(13-21(30)31)26-23(32)17(20-8-4-12-34-20)6-1-2-11-25-24(33)18-10-9-15-5-3-7-19(29)22(15)27-18/h3-5,7-10,12,14,16-17,29H,1-2,6,11,13H2,(H,25,33)(H,26,32)(H,30,31)/t16-,17-/m0/s1" HQC InChIKey InChI 1.03 QXMPYGCWDMKRMF-IRXDYDNUSA-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 HQC "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-3-{[(2R)-6-{[(8-hydroxyquinolin-2-yl)carbonyl]amino}-2-thiophen-2-ylhexanoyl]amino}-4-oxobutanoic acid" HQC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-3-[[(2R)-6-[(8-hydroxyquinolin-2-yl)carbonylamino]-2-thiophen-2-yl-hexanoyl]amino]-4-oxo-butanoic 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 HQC "Create component" 2004-01-09 RCSB HQC "Modify descriptor" 2011-06-04 RCSB #