data_2QS # _chem_comp.id 2QS _chem_comp.name "(2S)-2-[({(1S)-1-carboxy-2-[(2S)-oxiran-2-yl]ethyl}carbamoyl)amino]-6-[(4-iodobenzoyl)amino]hexanoic acid (non-preferred name)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 I N3 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-09 _chem_comp.pdbx_modified_date 2014-05-16 _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 533.314 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2QS _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 4OC1 _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 2QS CAP CAP C 0 1 N N N 12.956 47.640 40.700 -9.517 -1.296 -3.241 CAP 2QS 1 2QS OAU OAU O 0 1 N N N 13.196 47.075 39.466 -10.204 -0.765 -2.107 OAU 2QS 2 2QS CBB CBB C 0 1 N N S 13.395 46.258 40.699 -8.783 -0.867 -1.969 CBB 2QS 3 2QS CAQ CAQ C 0 1 N N N 14.801 46.232 41.446 -8.232 -1.966 -1.059 CAQ 2QS 4 2QS CBD CBD C 0 1 N N S 15.904 45.101 41.354 -7.489 -1.329 0.117 CBD 2QS 5 2QS CAW CAW C 0 1 N N N 16.761 45.029 40.078 -7.052 -2.405 1.078 CAW 2QS 6 2QS OAF OAF O 0 1 N N N 17.604 45.934 39.908 -7.967 -3.195 1.662 OAF 2QS 7 2QS OAB OAB O 0 1 N N N 16.676 44.007 39.343 -5.879 -2.556 1.322 OAB 2QS 8 2QS NAT NAT N 0 1 N N N 16.847 45.596 42.369 -6.313 -0.611 -0.380 NAT 2QS 9 2QS CAX CAX C 0 1 N N N 18.030 45.070 42.660 -5.798 0.412 0.331 CAX 2QS 10 2QS OAC OAC O 0 1 N N N 18.458 44.045 42.108 -6.310 0.739 1.384 OAC 2QS 11 2QS N N N 0 1 N N N 18.694 45.775 43.564 -4.716 1.073 -0.126 N 2QS 12 2QS CA CA C 0 1 N N S 20.023 45.446 44.081 -4.156 2.185 0.646 CA 2QS 13 2QS C C C 0 1 N N N 20.150 46.043 45.482 -4.895 3.454 0.306 C 2QS 14 2QS OXT OXT O 0 1 N N N 20.707 45.324 46.340 -4.551 4.609 0.897 OXT 2QS 15 2QS O O O 0 1 N N N 19.707 47.208 45.674 -5.796 3.431 -0.499 O 2QS 16 2QS CB CB C 0 1 N N N 21.079 46.110 43.181 -2.674 2.350 0.302 CB 2QS 17 2QS CAM CAM C 0 1 N N N 22.367 46.313 43.969 -1.903 1.110 0.761 CAM 2QS 18 2QS CAL CAL C 0 1 N N N 23.495 46.866 43.080 -0.422 1.275 0.417 CAL 2QS 19 2QS CAN CAN C 0 1 N N N 23.747 48.341 43.442 0.349 0.036 0.876 CAN 2QS 20 2QS NAR NAR N 0 1 N N N 23.720 48.535 44.911 1.768 0.194 0.548 NAR 2QS 21 2QS CAY CAY C 0 1 N N N 23.328 49.683 45.468 2.645 -0.781 0.860 CAY 2QS 22 2QS OAD OAD O 0 1 N N N 22.864 50.630 44.841 2.258 -1.791 1.415 OAD 2QS 23 2QS CBA CBA C 0 1 Y N N 23.314 49.718 46.995 4.076 -0.622 0.528 CBA 2QS 24 2QS CAJ CAJ C 0 1 Y N N 23.650 50.865 47.709 4.524 0.540 -0.104 CAJ 2QS 25 2QS CAH CAH C 0 1 Y N N 23.597 50.859 49.103 5.861 0.683 -0.410 CAH 2QS 26 2QS CAZ CAZ C 0 1 Y N N 23.189 49.692 49.734 6.759 -0.323 -0.093 CAZ 2QS 27 2QS IAG IAG I 0 1 N N N 23.033 49.550 51.788 8.788 -0.097 -0.563 IAG 2QS 28 2QS CAI CAI C 0 1 Y N N 22.832 48.564 49.016 6.321 -1.477 0.534 CAI 2QS 29 2QS CAK CAK C 0 1 Y N N 22.898 48.575 47.644 4.987 -1.629 0.851 CAK 2QS 30 2QS H1 H1 H 0 1 N N N 13.633 48.421 41.077 -9.611 -2.365 -3.438 H1 2QS 31 2QS H2 H2 H 0 1 N N N 11.923 47.878 40.993 -9.422 -0.660 -4.122 H2 2QS 32 2QS H3 H3 H 0 1 N N N 12.685 45.450 40.931 -8.202 0.054 -2.004 H3 2QS 33 2QS H4 H4 H 0 1 N N N 15.310 47.152 41.125 -9.055 -2.573 -0.682 H4 2QS 34 2QS H5 H5 H 0 1 N N N 14.556 46.303 42.516 -7.545 -2.596 -1.624 H5 2QS 35 2QS H6 H6 H 0 1 N N N 15.482 44.119 41.613 -8.151 -0.631 0.630 H6 2QS 36 2QS H7 H7 H 0 1 N N N 18.147 45.724 39.158 -7.639 -3.871 2.271 H7 2QS 37 2QS H8 H8 H 0 1 N N N 16.571 46.405 42.888 -5.904 -0.872 -1.220 H8 2QS 38 2QS H9 H9 H 0 1 N N N 18.252 46.598 43.922 -4.307 0.812 -0.967 H9 2QS 39 2QS H10 H10 H 0 1 N N N 20.181 44.358 44.113 -4.261 1.977 1.711 H10 2QS 40 2QS H11 H11 H 0 1 N N N 20.747 45.790 47.167 -5.054 5.397 0.647 H11 2QS 41 2QS H12 H12 H 0 1 N N N 20.704 47.084 42.835 -2.562 2.469 -0.776 H12 2QS 42 2QS H13 H13 H 0 1 N N N 21.279 45.464 42.313 -2.280 3.231 0.808 H13 2QS 43 2QS H14 H14 H 0 1 N N N 22.685 45.347 44.389 -2.016 0.991 1.839 H14 2QS 44 2QS H15 H15 H 0 1 N N N 22.177 47.023 44.787 -2.298 0.229 0.255 H15 2QS 45 2QS H16 H16 H 0 1 N N N 23.200 46.792 42.023 -0.310 1.395 -0.660 H16 2QS 46 2QS H17 H17 H 0 1 N N N 24.414 46.284 43.246 -0.027 2.157 0.923 H17 2QS 47 2QS H18 H18 H 0 1 N N N 24.732 48.644 43.056 0.237 -0.083 1.954 H18 2QS 48 2QS H19 H19 H 0 1 N N N 22.966 48.964 42.982 -0.045 -0.845 0.370 H19 2QS 49 2QS H20 H20 H 0 1 N N N 24.005 47.782 45.504 2.076 1.000 0.105 H20 2QS 50 2QS H21 H21 H 0 1 N N N 23.952 51.759 47.184 3.825 1.324 -0.352 H21 2QS 51 2QS H22 H22 H 0 1 N N N 23.865 51.736 49.674 6.209 1.581 -0.900 H22 2QS 52 2QS H23 H23 H 0 1 N N N 22.502 47.676 49.534 7.025 -2.258 0.779 H23 2QS 53 2QS H24 H24 H 0 1 N N N 22.626 47.696 47.079 4.647 -2.528 1.344 H24 2QS 54 # 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 2QS OAB CAW DOUB N N 1 2QS OAU CBB SING N N 2 2QS OAU CAP SING N N 3 2QS OAF CAW SING N N 4 2QS CAW CBD SING N N 5 2QS CBB CAP SING N N 6 2QS CBB CAQ SING N N 7 2QS CBD CAQ SING N N 8 2QS CBD NAT SING N N 9 2QS OAC CAX DOUB N N 10 2QS NAT CAX SING N N 11 2QS CAX N SING N N 12 2QS CAL CAN SING N N 13 2QS CAL CAM SING N N 14 2QS CB CAM SING N N 15 2QS CB CA SING N N 16 2QS CAN NAR SING N N 17 2QS N CA SING N N 18 2QS CA C SING N N 19 2QS OAD CAY DOUB N N 20 2QS NAR CAY SING N N 21 2QS CAY CBA SING N N 22 2QS C O DOUB N N 23 2QS C OXT SING N N 24 2QS CBA CAK DOUB Y N 25 2QS CBA CAJ SING Y N 26 2QS CAK CAI SING Y N 27 2QS CAJ CAH DOUB Y N 28 2QS CAI CAZ DOUB Y N 29 2QS CAH CAZ SING Y N 30 2QS CAZ IAG SING N N 31 2QS CAP H1 SING N N 32 2QS CAP H2 SING N N 33 2QS CBB H3 SING N N 34 2QS CAQ H4 SING N N 35 2QS CAQ H5 SING N N 36 2QS CBD H6 SING N N 37 2QS OAF H7 SING N N 38 2QS NAT H8 SING N N 39 2QS N H9 SING N N 40 2QS CA H10 SING N N 41 2QS OXT H11 SING N N 42 2QS CB H12 SING N N 43 2QS CB H13 SING N N 44 2QS CAM H14 SING N N 45 2QS CAM H15 SING N N 46 2QS CAL H16 SING N N 47 2QS CAL H17 SING N N 48 2QS CAN H18 SING N N 49 2QS CAN H19 SING N N 50 2QS NAR H20 SING N N 51 2QS CAJ H21 SING N N 52 2QS CAH H22 SING N N 53 2QS CAI H23 SING N N 54 2QS CAK H24 SING N N 55 # 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 2QS SMILES ACDLabs 12.01 "O=C(NC(C(=O)O)CC1OC1)NC(C(=O)O)CCCCNC(=O)c2ccc(I)cc2" 2QS InChI InChI 1.03 "InChI=1S/C19H24IN3O7/c20-12-6-4-11(5-7-12)16(24)21-8-2-1-3-14(17(25)26)22-19(29)23-15(18(27)28)9-13-10-30-13/h4-7,13-15H,1-3,8-10H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t13-,14-,15-/m0/s1" 2QS InChIKey InChI 1.03 JIMADGCYCYENTN-KKUMJFAQSA-N 2QS SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](C[C@H]2CO2)C(O)=O" 2QS SMILES CACTVS 3.385 "OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](C[CH]2CO2)C(O)=O" 2QS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](C[C@H]2CO2)C(=O)O)I" 2QS SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC(CC2CO2)C(=O)O)I" # 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 2QS "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-[({(1S)-1-carboxy-2-[(2S)-oxiran-2-yl]ethyl}carbamoyl)amino]-6-[(4-iodobenzoyl)amino]hexanoic acid (non-preferred name)" 2QS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-6-[(4-iodophenyl)carbonylamino]-2-[[(2S)-1-oxidanyl-1-oxidanylidene-3-[(2S)-oxiran-2-yl]propan-2-yl]carbamoylamino]hexanoic 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 2QS "Create component" 2014-01-09 RCSB 2QS "Initial release" 2014-05-21 RCSB #