data_2QP # _chem_comp.id 2QP _chem_comp.name "N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 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 557.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2QP _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 4OC3 _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 2QP CAM CAM C 0 1 Y N N 23.542 48.417 46.989 -4.888 0.550 0.027 CAM 2QP 1 2QP CAK CAK C 0 1 Y N N 23.635 48.693 48.401 -6.215 0.759 0.339 CAK 2QP 2 2QP CBB CBB C 0 1 Y N N 23.496 49.961 49.024 -7.137 -0.260 0.174 CBB 2QP 3 2QP IAG IAG I 0 1 N N N 23.633 50.312 51.253 -9.151 0.067 0.650 IAG 2QP 4 2QP CAL CAL C 0 1 Y N N 23.260 50.954 48.047 -6.734 -1.495 -0.305 CAL 2QP 5 2QP CAN CAN C 0 1 Y N N 23.148 50.710 46.643 -5.410 -1.717 -0.619 CAN 2QP 6 2QP CBC CBC C 0 1 Y N N 23.318 49.430 46.050 -4.476 -0.692 -0.461 CBC 2QP 7 2QP CBA CBA C 0 1 N N N 23.069 49.314 44.484 -3.056 -0.923 -0.797 CBA 2QP 8 2QP OAD OAD O 0 1 N N N 22.204 50.061 44.034 -2.698 -2.008 -1.212 OAD 2QP 9 2QP NAT NAT N 0 1 N N N 23.318 48.329 43.623 -2.157 0.070 -0.642 NAT 2QP 10 2QP CAQ CAQ C 0 1 N N N 24.161 47.178 43.560 -0.748 -0.159 -0.975 CAQ 2QP 11 2QP CAO CAO C 0 1 N N N 23.388 46.199 42.617 0.052 1.117 -0.711 CAO 2QP 12 2QP CAP CAP C 0 1 N N N 22.441 45.320 43.496 1.523 0.878 -1.059 CAP 2QP 13 2QP CB CB C 0 1 N N N 20.978 45.821 43.373 2.323 2.155 -0.795 CB 2QP 14 2QP CA CA C 0 1 N N S 19.993 45.068 44.289 3.794 1.916 -1.143 CA 2QP 15 2QP C C C 0 1 N N N 20.132 45.653 45.700 4.560 3.206 -1.000 C 2QP 16 2QP OXT OXT O 0 1 N N N 20.744 44.933 46.543 4.221 4.273 -1.741 OXT 2QP 17 2QP O O O 0 1 N N N 19.589 46.780 45.915 5.479 3.280 -0.220 O 2QP 18 2QP N N N 0 1 N N N 18.662 45.464 43.791 4.354 0.913 -0.234 N 2QP 19 2QP CAZ CAZ C 0 1 N N N 17.951 44.780 42.912 5.415 0.174 -0.616 CAZ 2QP 20 2QP OAC OAC O 0 1 N N N 18.361 43.735 42.437 5.907 0.341 -1.715 OAC 2QP 21 2QP NAV NAV N 0 1 N N N 16.726 45.198 42.580 5.930 -0.749 0.221 NAV 2QP 22 2QP CBF CBF C 0 1 N N S 16.035 44.537 41.464 7.083 -1.551 -0.194 CBF 2QP 23 2QP CAY CAY C 0 1 N N N 16.981 44.673 40.193 6.607 -2.743 -0.985 CAY 2QP 24 2QP OAF OAF O 0 1 N N N 16.771 43.872 39.241 5.426 -2.905 -1.181 OAF 2QP 25 2QP OAB OAB O 0 1 N N N 17.936 45.513 40.214 7.496 -3.624 -1.471 OAB 2QP 26 2QP CAS CAS C 0 1 N N N 14.631 45.083 41.199 7.843 -2.031 1.044 CAS 2QP 27 2QP CBD CBD C 0 1 Y N N 14.523 46.545 40.741 8.423 -0.844 1.768 CBD 2QP 28 2QP CAJ CAJ C 0 1 Y N N 13.467 47.320 40.765 7.814 -0.139 2.739 CAJ 2QP 29 2QP CAH CAH C 0 1 Y N N 13.753 48.524 40.264 8.713 0.879 3.132 CAH 2QP 30 2QP CAI CAI C 0 1 Y N N 15.000 48.548 39.837 9.818 0.736 2.378 CAI 2QP 31 2QP OAW OAW O 0 1 Y N N 15.537 47.275 40.148 9.639 -0.313 1.558 OAW 2QP 32 2QP H1 H1 H 0 1 N N N 23.648 47.398 46.646 -4.170 1.346 0.156 H1 2QP 33 2QP H2 H2 H 0 1 N N N 23.830 47.851 49.049 -6.536 1.720 0.712 H2 2QP 34 2QP H3 H3 H 0 1 N N N 23.156 51.974 48.386 -7.458 -2.286 -0.432 H3 2QP 35 2QP H4 H4 H 0 1 N N N 22.922 51.545 45.997 -5.097 -2.681 -0.992 H4 2QP 36 2QP H5 H5 H 0 1 N N N 22.764 48.420 42.796 -2.442 0.936 -0.311 H5 2QP 37 2QP H6 H6 H 0 1 N N N 24.295 46.736 44.558 -0.356 -0.968 -0.359 H6 2QP 38 2QP H7 H7 H 0 1 N N N 25.144 47.435 43.137 -0.663 -0.431 -2.028 H7 2QP 39 2QP H8 H8 H 0 1 N N N 24.102 45.556 42.082 -0.340 1.926 -1.328 H8 2QP 40 2QP H9 H9 H 0 1 N N N 22.795 46.773 41.890 -0.033 1.389 0.341 H9 2QP 41 2QP H10 H10 H 0 1 N N N 22.497 44.275 43.157 1.915 0.069 -0.442 H10 2QP 42 2QP H11 H11 H 0 1 N N N 22.759 45.382 44.547 1.608 0.607 -2.111 H11 2QP 43 2QP H12 H12 H 0 1 N N N 20.952 46.889 43.636 1.931 2.964 -1.412 H12 2QP 44 2QP H13 H13 H 0 1 N N N 20.652 45.692 42.330 2.238 2.426 0.257 H13 2QP 45 2QP H14 H14 H 0 1 N N N 20.157 43.980 44.270 3.871 1.559 -2.170 H14 2QP 46 2QP H15 H15 H 0 1 N N N 20.743 45.365 47.389 4.742 5.078 -1.615 H15 2QP 47 2QP H16 H16 H 0 1 N N N 18.269 46.313 44.145 3.961 0.780 0.643 H16 2QP 48 2QP H17 H17 H 0 1 N N N 16.289 45.945 43.081 5.537 -0.882 1.098 H17 2QP 49 2QP H18 H18 H 0 1 N N N 15.945 43.464 41.690 7.744 -0.945 -0.814 H18 2QP 50 2QP H19 H19 H 0 1 N N N 18.445 45.434 39.416 7.143 -4.372 -1.971 H19 2QP 51 2QP H20 H20 H 0 1 N N N 14.056 44.985 42.132 7.159 -2.562 1.706 H20 2QP 52 2QP H21 H21 H 0 1 N N N 14.174 44.457 40.419 8.648 -2.700 0.740 H21 2QP 53 2QP H22 H22 H 0 1 N N N 12.498 47.025 41.139 6.827 -0.317 3.140 H22 2QP 54 2QP H23 H23 H 0 1 N N N 13.065 49.355 40.216 8.545 1.628 3.892 H23 2QP 55 2QP H24 H24 H 0 1 N N N 15.507 49.368 39.351 10.701 1.354 2.429 H24 2QP 56 # 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 2QP OAF CAY DOUB N N 1 2QP CAI OAW SING Y N 2 2QP CAI CAH DOUB Y N 3 2QP OAW CBD SING Y N 4 2QP CAY OAB SING N N 5 2QP CAY CBF SING N N 6 2QP CAH CAJ SING Y N 7 2QP CBD CAJ DOUB Y N 8 2QP CBD CAS SING N N 9 2QP CAS CBF SING N N 10 2QP CBF NAV SING N N 11 2QP OAC CAZ DOUB N N 12 2QP NAV CAZ SING N N 13 2QP CAO CAP SING N N 14 2QP CAO CAQ SING N N 15 2QP CAZ N SING N N 16 2QP CB CAP SING N N 17 2QP CB CA SING N N 18 2QP CAQ NAT SING N N 19 2QP NAT CBA SING N N 20 2QP N CA SING N N 21 2QP OAD CBA DOUB N N 22 2QP CA C SING N N 23 2QP CBA CBC SING N N 24 2QP C O DOUB N N 25 2QP C OXT SING N N 26 2QP CBC CAN DOUB Y N 27 2QP CBC CAM SING Y N 28 2QP CAN CAL SING Y N 29 2QP CAM CAK DOUB Y N 30 2QP CAL CBB DOUB Y N 31 2QP CAK CBB SING Y N 32 2QP CBB IAG SING N N 33 2QP CAM H1 SING N N 34 2QP CAK H2 SING N N 35 2QP CAL H3 SING N N 36 2QP CAN H4 SING N N 37 2QP NAT H5 SING N N 38 2QP CAQ H6 SING N N 39 2QP CAQ H7 SING N N 40 2QP CAO H8 SING N N 41 2QP CAO H9 SING N N 42 2QP CAP H10 SING N N 43 2QP CAP H11 SING N N 44 2QP CB H12 SING N N 45 2QP CB H13 SING N N 46 2QP CA H14 SING N N 47 2QP OXT H15 SING N N 48 2QP N H16 SING N N 49 2QP NAV H17 SING N N 50 2QP CBF H18 SING N N 51 2QP OAB H19 SING N N 52 2QP CAS H20 SING N N 53 2QP CAS H21 SING N N 54 2QP CAJ H22 SING N N 55 2QP CAH H23 SING N N 56 2QP CAI H24 SING N N 57 # 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 2QP SMILES ACDLabs 12.01 "Ic1ccc(cc1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)Cc2occc2" 2QP InChI InChI 1.03 "InChI=1S/C21H24IN3O7/c22-14-8-6-13(7-9-14)18(26)23-10-2-1-5-16(19(27)28)24-21(31)25-17(20(29)30)12-15-4-3-11-32-15/h3-4,6-9,11,16-17H,1-2,5,10,12H2,(H,23,26)(H,27,28)(H,29,30)(H2,24,25,31)/t16-,17-/m0/s1" 2QP InChIKey InChI 1.03 XDHPABCLBICMJM-IRXDYDNUSA-N 2QP SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](Cc2occc2)C(O)=O" 2QP SMILES CACTVS 3.385 "OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](Cc2occc2)C(O)=O" 2QP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(oc1)C[C@@H](C(=O)O)NC(=O)N[C@@H](CCCCNC(=O)c2ccc(cc2)I)C(=O)O" 2QP SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(oc1)CC(C(=O)O)NC(=O)NC(CCCCNC(=O)c2ccc(cc2)I)C(=O)O" # 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 2QP "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-{[(1S)-1-carboxy-2-(furan-2-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine" 2QP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[(2S)-3-(furan-2-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoylamino]-6-[(4-iodophenyl)carbonylamino]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 2QP "Create component" 2014-01-09 RCSB 2QP "Initial release" 2014-05-21 RCSB #