data_2QM # _chem_comp.id 2QM _chem_comp.name "N~2~-{[(S)-carboxy(4-hydroxyphenyl)methyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 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 569.346 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2QM _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 4OC5 _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 2QM CAO CAO C 0 1 Y N N 14.015 45.615 41.239 7.137 2.187 -0.910 CAO 2QM 1 2QM CAI CAI C 0 1 Y N N 13.040 46.517 40.873 7.883 3.043 -1.697 CAI 2QM 2 2QM CBB CBB C 0 1 Y N N 13.356 47.637 40.111 9.267 2.945 -1.708 CBB 2QM 3 2QM OAG OAG O 0 1 N N N 12.354 48.487 39.756 10.002 3.786 -2.482 OAG 2QM 4 2QM CAJ CAJ C 0 1 Y N N 14.665 47.908 39.722 9.898 1.987 -0.928 CAJ 2QM 5 2QM CAP CAP C 0 1 Y N N 15.655 46.987 40.118 9.148 1.134 -0.142 CAP 2QM 6 2QM CBE CBE C 0 1 Y N N 15.337 45.869 40.892 7.769 1.237 -0.128 CBE 2QM 7 2QM CBG CBG C 0 1 N N S 16.343 44.825 41.317 6.953 0.306 0.730 CBG 2QM 8 2QM CAY CAY C 0 1 N N N 17.422 44.702 40.209 6.552 1.013 1.999 CAY 2QM 9 2QM OAF OAF O 0 1 N N N 17.216 43.862 39.270 5.383 1.159 2.266 OAF 2QM 10 2QM OAB OAB O 0 1 N N N 18.403 45.500 40.255 7.495 1.481 2.833 OAB 2QM 11 2QM NAW NAW N 0 1 N N N 17.010 45.294 42.544 5.752 -0.105 -0.000 NAW 2QM 12 2QM CAZ CAZ C 0 1 N N N 18.156 44.751 42.932 5.143 -1.269 0.303 CAZ 2QM 13 2QM OAC OAC O 0 1 N N N 18.505 43.661 42.473 5.591 -1.977 1.184 OAC 2QM 14 2QM N N N 0 1 N N N 18.795 45.365 43.931 4.037 -1.646 -0.368 N 2QM 15 2QM CA CA C 0 1 N N S 19.999 44.826 44.577 3.376 -2.911 -0.038 CA 2QM 16 2QM C C C 0 1 N N N 20.193 45.561 45.914 4.041 -4.037 -0.788 C 2QM 17 2QM OXT OXT O 0 1 N N N 19.672 46.726 46.066 4.972 -3.806 -1.523 OXT 2QM 18 2QM O O O 0 1 N N N 20.828 44.884 46.746 3.599 -5.295 -0.640 O 2QM 19 2QM CB CB C 0 1 N N N 21.270 45.002 43.708 1.901 -2.834 -0.437 CB 2QM 20 2QM CAR CAR C 0 1 N N N 21.626 46.426 43.449 1.197 -1.775 0.414 CAR 2QM 21 2QM CAQ CAQ C 0 1 N N N 22.962 46.500 42.647 -0.278 -1.699 0.016 CAQ 2QM 22 2QM CAS CAS C 0 1 N N N 23.521 47.902 42.775 -0.982 -0.639 0.867 CAS 2QM 23 2QM NAU NAU N 0 1 N N N 23.729 48.211 44.194 -2.394 -0.566 0.485 NAU 2QM 24 2QM CBA CBA C 0 1 N N N 23.277 49.336 44.758 -3.216 0.304 1.106 CBA 2QM 25 2QM OAD OAD O 0 1 N N N 22.601 50.141 44.110 -2.784 1.028 1.982 OAD 2QM 26 2QM CBD CBD C 0 1 Y N N 23.447 49.548 46.303 -4.641 0.378 0.721 CBD 2QM 27 2QM CAM CAM C 0 1 Y N N 23.558 50.831 46.860 -5.494 1.278 1.362 CAM 2QM 28 2QM CAK CAK C 0 1 Y N N 23.678 51.034 48.265 -6.823 1.343 0.998 CAK 2QM 29 2QM CBC CBC C 0 1 Y N N 23.631 50.006 49.225 -7.311 0.517 -0.000 CBC 2QM 30 2QM IAH IAH I 0 1 N N N 23.768 50.327 51.380 -9.331 0.622 -0.546 IAH 2QM 31 2QM CAL CAL C 0 1 Y N N 23.473 48.726 48.638 -6.470 -0.378 -0.639 CAL 2QM 32 2QM CAN CAN C 0 1 Y N N 23.391 48.503 47.229 -5.138 -0.447 -0.289 CAN 2QM 33 2QM H1 H1 H 0 1 N N N 13.756 44.722 41.788 6.060 2.263 -0.901 H1 2QM 34 2QM H2 H2 H 0 1 N N N 12.018 46.353 41.181 7.389 3.787 -2.305 H2 2QM 35 2QM H3 H3 H 0 1 N N N 11.528 48.163 40.096 10.261 4.604 -2.037 H3 2QM 36 2QM H4 H4 H 0 1 N N N 14.911 48.785 39.142 10.975 1.909 -0.934 H4 2QM 37 2QM H5 H5 H 0 1 N N N 16.680 47.149 39.817 9.639 0.389 0.466 H5 2QM 38 2QM H6 H6 H 0 1 N N N 15.852 43.854 41.477 7.547 -0.575 0.977 H6 2QM 39 2QM H7 H7 H 0 1 N N N 18.951 45.373 39.489 7.189 1.928 3.634 H7 2QM 40 2QM H8 H8 H 0 1 N N N 16.597 46.025 43.087 5.394 0.461 -0.702 H8 2QM 41 2QM H9 H9 H 0 1 N N N 18.434 46.239 44.257 3.680 -1.081 -1.071 H9 2QM 42 2QM H10 H10 H 0 1 N N N 19.860 43.754 44.781 3.454 -3.093 1.034 H10 2QM 43 2QM H11 H11 H 0 1 N N N 20.887 45.362 47.565 4.057 -5.984 -1.141 H11 2QM 44 2QM H12 H12 H 0 1 N N N 21.101 44.505 42.741 1.822 -2.565 -1.490 H12 2QM 45 2QM H13 H13 H 0 1 N N N 22.114 44.522 44.225 1.429 -3.803 -0.274 H13 2QM 46 2QM H14 H14 H 0 1 N N N 21.746 46.952 44.407 1.275 -2.045 1.467 H14 2QM 47 2QM H15 H15 H 0 1 N N N 20.824 46.903 42.867 1.668 -0.806 0.251 H15 2QM 48 2QM H16 H16 H 0 1 N N N 22.772 46.271 41.588 -0.356 -1.429 -1.038 H16 2QM 49 2QM H17 H17 H 0 1 N N N 23.681 45.775 43.056 -0.749 -2.668 0.179 H17 2QM 50 2QM H18 H18 H 0 1 N N N 24.480 47.966 42.240 -0.904 -0.909 1.920 H18 2QM 51 2QM H19 H19 H 0 1 N N N 22.811 48.622 42.342 -0.511 0.330 0.704 H19 2QM 52 2QM H20 H20 H 0 1 N N N 24.228 47.555 44.761 -2.739 -1.143 -0.214 H20 2QM 53 2QM H21 H21 H 0 1 N N N 23.552 51.689 46.205 -5.114 1.923 2.141 H21 2QM 54 2QM H22 H22 H 0 1 N N N 23.814 52.046 48.617 -7.484 2.039 1.493 H22 2QM 55 2QM H23 H23 H 0 1 N N N 23.411 47.870 49.293 -6.857 -1.020 -1.417 H23 2QM 56 2QM H24 H24 H 0 1 N N N 23.282 47.491 46.867 -4.482 -1.143 -0.792 H24 2QM 57 # 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 2QM OAF CAY DOUB N N 1 2QM CAJ CBB DOUB Y N 2 2QM CAJ CAP SING Y N 3 2QM OAG CBB SING N N 4 2QM CBB CAI SING Y N 5 2QM CAP CBE DOUB Y N 6 2QM CAY OAB SING N N 7 2QM CAY CBG SING N N 8 2QM CAI CAO DOUB Y N 9 2QM CBE CAO SING Y N 10 2QM CBE CBG SING N N 11 2QM CBG NAW SING N N 12 2QM OAC CAZ DOUB N N 13 2QM NAW CAZ SING N N 14 2QM CAQ CAS SING N N 15 2QM CAQ CAR SING N N 16 2QM CAS NAU SING N N 17 2QM CAZ N SING N N 18 2QM CAR CB SING N N 19 2QM CB CA SING N N 20 2QM N CA SING N N 21 2QM OAD CBA DOUB N N 22 2QM NAU CBA SING N N 23 2QM CA C SING N N 24 2QM CBA CBD SING N N 25 2QM C OXT DOUB N N 26 2QM C O SING N N 27 2QM CBD CAM DOUB Y N 28 2QM CBD CAN SING Y N 29 2QM CAM CAK SING Y N 30 2QM CAN CAL DOUB Y N 31 2QM CAK CBC DOUB Y N 32 2QM CAL CBC SING Y N 33 2QM CBC IAH SING N N 34 2QM CAO H1 SING N N 35 2QM CAI H2 SING N N 36 2QM OAG H3 SING N N 37 2QM CAJ H4 SING N N 38 2QM CAP H5 SING N N 39 2QM CBG H6 SING N N 40 2QM OAB H7 SING N N 41 2QM NAW H8 SING N N 42 2QM N H9 SING N N 43 2QM CA H10 SING N N 44 2QM O H11 SING N N 45 2QM CB H12 SING N N 46 2QM CB H13 SING N N 47 2QM CAR H14 SING N N 48 2QM CAR H15 SING N N 49 2QM CAQ H16 SING N N 50 2QM CAQ H17 SING N N 51 2QM CAS H18 SING N N 52 2QM CAS H19 SING N N 53 2QM NAU H20 SING N N 54 2QM CAM H21 SING N N 55 2QM CAK H22 SING N N 56 2QM CAL H23 SING N N 57 2QM CAN H24 SING N N 58 # 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 2QM SMILES ACDLabs 12.01 "Ic1ccc(cc1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(c2ccc(O)cc2)C(=O)O" 2QM InChI InChI 1.03 "InChI=1S/C22H24IN3O7/c23-15-8-4-14(5-9-15)19(28)24-12-2-1-3-17(20(29)30)25-22(33)26-18(21(31)32)13-6-10-16(27)11-7-13/h4-11,17-18,27H,1-3,12H2,(H,24,28)(H,29,30)(H,31,32)(H2,25,26,33)/t17-,18-/m0/s1" 2QM InChIKey InChI 1.03 GVEULWULTXBFPM-ROUUACIJSA-N 2QM SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@H](C(O)=O)c2ccc(O)cc2" 2QM SMILES CACTVS 3.385 "OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](C(O)=O)c2ccc(O)cc2" 2QM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1[C@@H](C(=O)O)NC(=O)N[C@@H](CCCCNC(=O)c2ccc(cc2)I)C(=O)O)O" 2QM SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(C(=O)O)NC(=O)NC(CCCCNC(=O)c2ccc(cc2)I)C(=O)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 2QM "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-{[(S)-carboxy(4-hydroxyphenyl)methyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine" 2QM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-2-[[(1S)-1-(4-hydroxyphenyl)-2-oxidanyl-2-oxidanylidene-ethyl]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 2QM "Create component" 2014-01-09 RCSB 2QM "Initial release" 2014-05-21 RCSB #