data_2R7 # _chem_comp.id 2R7 _chem_comp.name "N~2~-[(1-carboxycyclopropyl)carbamoyl]-N~6~-(4-iodobenzoyl)-L-lysine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 I N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-10 _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 503.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2R7 _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 4OC0 _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 2R7 CAP CAP C 0 1 N N N 15.297 43.663 41.387 7.874 3.357 -0.481 CAP 2R7 1 2R7 CAQ CAQ C 0 1 N N N 14.750 45.058 41.155 7.886 2.658 0.880 CAQ 2R7 2 2R7 CBB CBB C 0 1 N N N 16.167 44.873 41.156 7.910 1.829 -0.407 CBB 2R7 3 2R7 CAV CAV C 0 1 N N N 17.099 44.722 40.065 9.202 1.145 -0.771 CAV 2R7 4 2R7 OAF OAF O 0 1 N N N 16.808 43.855 39.195 10.252 1.577 -0.356 OAF 2R7 5 2R7 OAB OAB O 0 1 N N N 18.102 45.451 40.041 9.188 0.056 -1.555 OAB 2R7 6 2R7 NAT NAT N 0 1 N N N 16.950 45.259 42.369 6.688 1.105 -0.768 NAT 2R7 7 2R7 CAW CAW C 0 1 N N N 18.074 44.597 42.760 6.243 0.102 0.015 CAW 2R7 8 2R7 OAC OAC O 0 1 N N N 18.424 43.510 42.271 6.802 -0.142 1.067 OAC 2R7 9 2R7 N N N 0 1 N N N 18.720 45.150 43.800 5.178 -0.629 -0.368 N 2R7 10 2R7 CA CA C 0 1 N N S 19.971 44.707 44.371 4.694 -1.719 0.483 CA 2R7 11 2R7 C C C 0 1 N N N 20.115 45.436 45.736 5.478 -2.972 0.189 C 2R7 12 2R7 OXT OXT O 0 1 N N N 20.664 44.728 46.637 5.207 -4.106 0.854 OXT 2R7 13 2R7 O O O 0 1 N N N 19.671 46.655 45.823 6.352 -2.956 -0.646 O 2R7 14 2R7 CB CB C 0 1 N N N 20.999 45.315 43.335 3.211 -1.968 0.199 CB 2R7 15 2R7 CAM CAM C 0 1 N N N 22.493 45.311 43.672 2.400 -0.739 0.615 CAM 2R7 16 2R7 CAL CAL C 0 1 N N N 23.289 45.960 42.491 0.917 -0.987 0.332 CAL 2R7 17 2R7 CAN CAN C 0 1 N N N 23.496 47.496 42.650 0.105 0.241 0.748 CAN 2R7 18 2R7 NAR NAR N 0 1 N N N 23.670 47.902 44.075 -1.314 0.004 0.476 NAR 2R7 19 2R7 CAX CAX C 0 1 N N N 23.219 49.061 44.592 -2.224 0.955 0.765 CAX 2R7 20 2R7 OAD OAD O 0 1 N N N 22.578 49.873 43.910 -1.867 2.011 1.250 OAD 2R7 21 2R7 CAZ CAZ C 0 1 Y N N 23.359 49.283 46.142 -3.657 0.715 0.491 CAZ 2R7 22 2R7 CAJ CAJ C 0 1 Y N N 23.368 50.589 46.686 -4.601 1.699 0.788 CAJ 2R7 23 2R7 CAH CAH C 0 1 Y N N 23.466 50.809 48.084 -5.937 1.469 0.530 CAH 2R7 24 2R7 CAY CAY C 0 1 Y N N 23.535 49.762 49.018 -6.341 0.266 -0.022 CAY 2R7 25 2R7 IAG IAG I 0 1 N N N 23.663 50.140 51.187 -8.371 -0.074 -0.410 IAG 2R7 26 2R7 CAI CAI C 0 1 Y N N 23.513 48.464 48.471 -5.409 -0.714 -0.319 CAI 2R7 27 2R7 CAK CAK C 0 1 Y N N 23.422 48.222 47.068 -4.070 -0.494 -0.071 CAK 2R7 28 2R7 H1 H1 H 0 1 N N N 15.239 43.197 42.382 6.942 3.824 -0.798 H1 2R7 29 2R7 H2 H2 H 0 1 N N N 15.200 42.888 40.613 8.785 3.867 -0.793 H2 2R7 30 2R7 H3 H3 H 0 1 N N N 14.270 45.601 41.983 8.806 2.708 1.463 H3 2R7 31 2R7 H4 H4 H 0 1 N N N 14.231 45.291 40.214 6.962 2.664 1.458 H4 2R7 32 2R7 H5 H5 H 0 1 N N N 18.617 45.256 39.267 10.042 -0.348 -1.761 H5 2R7 33 2R7 H6 H6 H 0 1 N N N 16.636 46.035 42.916 6.200 1.348 -1.570 H6 2R7 34 2R7 H7 H7 H 0 1 N N N 18.292 45.949 44.222 4.732 -0.434 -1.207 H7 2R7 35 2R7 H8 H8 H 0 1 N N N 20.069 43.615 44.462 4.823 -1.447 1.531 H8 2R7 36 2R7 H9 H9 H 0 1 N N N 20.718 45.227 47.443 5.736 -4.884 0.631 H9 2R7 37 2R7 H10 H10 H 0 1 N N N 20.709 46.364 43.173 3.071 -2.152 -0.865 H10 2R7 38 2R7 H11 H11 H 0 1 N N N 20.880 44.753 42.397 2.873 -2.835 0.766 H11 2R7 39 2R7 H12 H12 H 0 1 N N N 22.834 44.276 43.820 2.540 -0.554 1.680 H12 2R7 40 2R7 H13 H13 H 0 1 N N N 22.664 45.889 44.592 2.738 0.128 0.048 H13 2R7 41 2R7 H14 H14 H 0 1 N N N 22.736 45.778 41.557 0.776 -1.172 -0.733 H14 2R7 42 2R7 H15 H15 H 0 1 N N N 24.277 45.480 42.432 0.579 -1.855 0.899 H15 2R7 43 2R7 H16 H16 H 0 1 N N N 24.393 47.792 42.086 0.246 0.426 1.813 H16 2R7 44 2R7 H17 H17 H 0 1 N N N 22.617 48.015 42.240 0.444 1.109 0.181 H17 2R7 45 2R7 H18 H18 H 0 1 N N N 24.152 47.273 44.685 -1.600 -0.839 0.089 H18 2R7 46 2R7 H19 H19 H 0 1 N N N 23.299 51.438 46.022 -4.287 2.638 1.219 H19 2R7 47 2R7 H20 H20 H 0 1 N N N 23.489 51.826 48.446 -6.669 2.230 0.760 H20 2R7 48 2R7 H21 H21 H 0 1 N N N 23.567 47.618 49.141 -5.730 -1.651 -0.749 H21 2R7 49 2R7 H22 H22 H 0 1 N N N 23.401 47.204 46.708 -3.343 -1.257 -0.308 H22 2R7 50 # 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 2R7 OAF CAV DOUB N N 1 2R7 OAB CAV SING N N 2 2R7 CAV CBB SING N N 3 2R7 CAQ CBB SING N N 4 2R7 CAQ CAP SING N N 5 2R7 CBB CAP SING N N 6 2R7 CBB NAT SING N N 7 2R7 OAC CAW DOUB N N 8 2R7 NAT CAW SING N N 9 2R7 CAL CAN SING N N 10 2R7 CAL CAM SING N N 11 2R7 CAN NAR SING N N 12 2R7 CAW N SING N N 13 2R7 CB CAM SING N N 14 2R7 CB CA SING N N 15 2R7 N CA SING N N 16 2R7 OAD CAX DOUB N N 17 2R7 NAR CAX SING N N 18 2R7 CA C SING N N 19 2R7 CAX CAZ SING N N 20 2R7 C O DOUB N N 21 2R7 C OXT SING N N 22 2R7 CAZ CAJ DOUB Y N 23 2R7 CAZ CAK SING Y N 24 2R7 CAJ CAH SING Y N 25 2R7 CAK CAI DOUB Y N 26 2R7 CAH CAY DOUB Y N 27 2R7 CAI CAY SING Y N 28 2R7 CAY IAG SING N N 29 2R7 CAP H1 SING N N 30 2R7 CAP H2 SING N N 31 2R7 CAQ H3 SING N N 32 2R7 CAQ H4 SING N N 33 2R7 OAB H5 SING N N 34 2R7 NAT H6 SING N N 35 2R7 N H7 SING N N 36 2R7 CA H8 SING N N 37 2R7 OXT H9 SING N N 38 2R7 CB H10 SING N N 39 2R7 CB H11 SING N N 40 2R7 CAM H12 SING N N 41 2R7 CAM H13 SING N N 42 2R7 CAL H14 SING N N 43 2R7 CAL H15 SING N N 44 2R7 CAN H16 SING N N 45 2R7 CAN H17 SING N N 46 2R7 NAR H18 SING N N 47 2R7 CAJ H19 SING N N 48 2R7 CAH H20 SING N N 49 2R7 CAI H21 SING N N 50 2R7 CAK H22 SING N N 51 # 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 2R7 SMILES ACDLabs 12.01 "O=C(NC(C(=O)O)CCCCNC(=O)c1ccc(I)cc1)NC2(C(=O)O)CC2" 2R7 InChI InChI 1.03 "InChI=1S/C18H22IN3O6/c19-12-6-4-11(5-7-12)14(23)20-10-2-1-3-13(15(24)25)21-17(28)22-18(8-9-18)16(26)27/h4-7,13H,1-3,8-10H2,(H,20,23)(H,24,25)(H,26,27)(H2,21,22,28)/t13-/m0/s1" 2R7 InChIKey InChI 1.03 VRNHYZLBDDWTFH-ZDUSSCGKSA-N 2R7 SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)NC2(CC2)C(O)=O" 2R7 SMILES CACTVS 3.385 "OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)NC2(CC2)C(O)=O" 2R7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)NC2(CC2)C(=O)O)I" 2R7 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC2(CC2)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 2R7 "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[(1-carboxycyclopropyl)carbamoyl]-N~6~-(4-iodobenzoyl)-L-lysine" 2R7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[[(2S)-6-[(4-iodophenyl)carbonylamino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]cyclopropane-1-carboxylic 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 2R7 "Create component" 2014-01-10 RCSB 2R7 "Initial release" 2014-05-21 RCSB #