data_JRG # _chem_comp.id JRG _chem_comp.name "N~2~-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H26 I 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 2011-07-15 _chem_comp.pdbx_modified_date 2011-09-30 _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 551.396 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JRG _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 3SJF _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 JRG C C C 0 1 N N N 20.141 45.633 45.817 -4.521 3.593 0.186 C JRG 1 JRG N N N 0 1 N N N 18.658 45.396 43.946 -4.380 1.174 0.059 N JRG 2 JRG O O O 0 1 N N N 19.626 46.778 46.057 -5.452 3.480 -0.576 O JRG 3 JRG CA CA C 0 1 N N S 19.973 45.001 44.433 -3.782 2.368 0.660 CA JRG 4 JRG CB CB C 0 1 N N N 20.984 45.636 43.427 -2.312 2.466 0.245 CB JRG 5 JRG CAA CAA C 0 1 N N N 13.915 48.847 40.176 -10.064 -0.535 -3.728 CAA JRG 6 JRG OAC OAC O 0 1 N N N 17.888 45.637 40.395 -7.602 -2.782 2.499 OAC JRG 7 JRG OAD OAD O 0 1 N N N 18.429 43.655 42.561 -5.920 1.060 1.656 OAD JRG 8 JRG OAE OAE O 0 1 N N N 22.255 49.667 43.938 2.619 -1.566 1.705 OAE JRG 9 JRG OAG OAG O 0 1 N N N 16.949 43.916 39.381 -5.522 -2.222 2.005 OAG JRG 10 JRG IAH IAH I 0 1 N N N 23.637 50.304 51.377 9.087 -0.230 -0.705 IAH JRG 11 JRG CAI CAI C 0 1 Y N N 23.380 50.913 48.110 6.649 -1.423 0.649 CAI JRG 12 JRG CAJ CAJ C 0 1 Y N N 23.502 48.657 48.538 6.172 0.594 -0.564 CAJ JRG 13 JRG CAK CAK C 0 1 Y N N 23.252 50.681 46.709 5.326 -1.517 1.026 CAK JRG 14 JRG CAL CAL C 0 1 Y N N 23.401 48.383 47.128 4.847 0.514 -0.188 CAL JRG 15 JRG CAM CAM C 0 1 N N N 23.420 45.941 42.670 -0.067 1.384 0.417 CAM JRG 16 JRG CAN CAN C 0 1 N N N 22.445 45.217 43.673 -1.536 1.286 0.832 CAN JRG 17 JRG CAO CAO C 0 1 N N N 23.397 47.475 42.685 0.709 0.203 1.004 CAO JRG 18 JRG CAP CAP C 0 1 N N N 14.823 46.616 41.139 -8.532 -0.929 -1.370 CAP JRG 19 JRG CAR CAR C 0 1 N N N 14.738 45.140 41.190 -7.957 -1.910 -0.346 CAR JRG 20 JRG NAS NAS N 0 1 N N N 23.668 47.968 44.055 2.116 0.297 0.606 NAS JRG 21 JRG NAU NAU N 0 1 N N N 16.746 45.125 42.714 -6.001 -0.506 0.083 NAU JRG 22 JRG SAV SAV S 0 1 N N N 13.273 47.228 40.373 -9.472 -1.846 -2.623 SAV JRG 23 JRG CAX CAX C 0 1 N N N 17.041 44.716 40.337 -6.702 -2.086 1.786 CAX JRG 24 JRG CAY CAY C 0 1 N N N 17.970 44.691 43.049 -5.451 0.593 0.636 CAY JRG 25 JRG CAZ CAZ C 0 1 N N N 23.104 49.051 44.591 2.994 -0.641 1.010 CAZ JRG 26 JRG CBA CBA C 0 1 Y N N 23.495 49.938 49.152 7.073 -0.369 -0.143 CBA JRG 27 JRG CBB CBB C 0 1 Y N N 23.295 49.374 46.136 4.414 -0.547 0.609 CBB JRG 28 JRG CBD CBD C 0 1 N N S 16.090 44.504 41.559 -7.165 -1.137 0.710 CBD JRG 29 JRG OXT OXT O 0 1 N N N 20.752 44.909 46.627 -4.141 4.810 0.606 OXT JRG 30 JRG HN HN H 0 1 N N N 18.252 46.237 44.302 -4.006 0.801 -0.755 HN JRG 31 JRG HA HA H 0 1 N N N 20.118 43.913 44.507 -3.849 2.301 1.746 HA JRG 32 JRG HB HB H 0 1 N N N 20.703 45.317 42.413 -2.240 2.444 -0.843 HB JRG 33 JRG HBA HBA H 0 1 N N N 20.921 46.730 43.524 -1.891 3.400 0.618 HBA JRG 34 JRG HAA HAA H 0 1 N N N 13.155 49.489 39.707 -10.684 0.162 -3.166 HAA JRG 35 JRG HAAA HAAA H 0 0 N N N 14.183 49.257 41.161 -9.211 -0.003 -4.150 HAAA JRG 36 JRG HAAB HAAB H 0 0 N N N 14.810 48.811 39.537 -10.651 -0.977 -4.534 HAAB JRG 37 JRG HOAC HOAC H 0 0 N N N 18.428 45.621 39.614 -7.258 -3.378 3.178 HOAC JRG 38 JRG HAI HAI H 0 1 N N N 23.392 51.947 48.422 7.358 -2.171 0.975 HAI JRG 39 JRG HAJ HAJ H 0 1 N N N 23.592 47.804 49.194 6.509 1.414 -1.181 HAJ JRG 40 JRG HAK HAK H 0 1 N N N 23.117 51.529 46.054 4.997 -2.340 1.643 HAK JRG 41 JRG HAL HAL H 0 1 N N N 23.407 47.350 46.812 4.145 1.266 -0.517 HAL JRG 42 JRG HAM HAM H 0 1 N N N 23.141 45.621 41.655 0.005 1.362 -0.671 HAM JRG 43 JRG HAMA HAMA H 0 0 N N N 24.443 45.628 42.926 0.354 2.317 0.790 HAMA JRG 44 JRG HAN HAN H 0 1 N N N 22.725 45.488 44.701 -1.609 1.308 1.919 HAN JRG 45 JRG HANA HANA H 0 0 N N N 22.533 44.129 43.533 -1.958 0.352 0.458 HANA JRG 46 JRG HAO HAO H 0 1 N N N 24.168 47.858 42.001 0.636 0.225 2.091 HAO JRG 47 JRG HAOA HAOA H 0 0 N N N 22.407 47.828 42.360 0.287 -0.730 0.631 HAOA JRG 48 JRG HAP HAP H 0 1 N N N 15.691 46.925 40.538 -9.191 -0.222 -0.867 HAP JRG 49 JRG HAPA HAPA H 0 0 N N N 14.932 47.025 42.154 -7.718 -0.388 -1.852 HAPA JRG 50 JRG HAR HAR H 0 1 N N N 13.995 44.855 41.949 -8.772 -2.451 0.135 HAR JRG 51 JRG HARA HARA H 0 0 N N N 14.432 44.769 40.201 -7.298 -2.617 -0.850 HARA JRG 52 JRG HNAS HNAS H 0 0 N N N 24.317 47.454 44.616 2.415 1.035 0.052 HNAS JRG 53 JRG HNAU HNAU H 0 0 N N N 16.295 45.849 43.235 -5.627 -0.879 -0.731 HNAU JRG 54 JRG HBD HBD H 0 1 N N N 15.898 43.451 41.812 -7.800 -0.370 1.152 HBD JRG 55 JRG HOXT HOXT H 0 0 N N N 20.784 45.338 47.474 -4.643 5.566 0.271 HOXT JRG 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 JRG CA C SING N N 1 JRG C O DOUB N N 2 JRG C OXT SING N N 3 JRG CAY N SING N N 4 JRG N CA SING N N 5 JRG N HN SING N N 6 JRG CB CA SING N N 7 JRG CA HA SING N N 8 JRG CB CAN SING N N 9 JRG CB HB SING N N 10 JRG CB HBA SING N N 11 JRG CAA SAV SING N N 12 JRG CAA HAA SING N N 13 JRG CAA HAAA SING N N 14 JRG CAA HAAB SING N N 15 JRG CAX OAC SING N N 16 JRG OAC HOAC SING N N 17 JRG OAD CAY DOUB N N 18 JRG OAE CAZ DOUB N N 19 JRG OAG CAX DOUB N N 20 JRG CBA IAH SING N N 21 JRG CAK CAI DOUB Y N 22 JRG CAI CBA SING Y N 23 JRG CAI HAI SING N N 24 JRG CAL CAJ SING Y N 25 JRG CAJ CBA DOUB Y N 26 JRG CAJ HAJ SING N N 27 JRG CBB CAK SING Y N 28 JRG CAK HAK SING N N 29 JRG CBB CAL DOUB Y N 30 JRG CAL HAL SING N N 31 JRG CAM CAO SING N N 32 JRG CAM CAN SING N N 33 JRG CAM HAM SING N N 34 JRG CAM HAMA SING N N 35 JRG CAN HAN SING N N 36 JRG CAN HANA SING N N 37 JRG CAO NAS SING N N 38 JRG CAO HAO SING N N 39 JRG CAO HAOA SING N N 40 JRG SAV CAP SING N N 41 JRG CAP CAR SING N N 42 JRG CAP HAP SING N N 43 JRG CAP HAPA SING N N 44 JRG CAR CBD SING N N 45 JRG CAR HAR SING N N 46 JRG CAR HARA SING N N 47 JRG NAS CAZ SING N N 48 JRG NAS HNAS SING N N 49 JRG CBD NAU SING N N 50 JRG NAU CAY SING N N 51 JRG NAU HNAU SING N N 52 JRG CAX CBD SING N N 53 JRG CAZ CBB SING N N 54 JRG CBD HBD SING N N 55 JRG OXT HOXT SING N N 56 # 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 JRG SMILES ACDLabs 12.01 "O=C(c1ccc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCSC" JRG InChI InChI 1.03 "InChI=1S/C19H26IN3O6S/c1-30-11-9-15(18(27)28)23-19(29)22-14(17(25)26)4-2-3-10-21-16(24)12-5-7-13(20)8-6-12/h5-8,14-15H,2-4,9-11H2,1H3,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1" JRG InChIKey InChI 1.03 AWPLYTCEHNMVNJ-GJZGRUSLSA-N JRG SMILES_CANONICAL CACTVS 3.370 "CSCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O" JRG SMILES CACTVS 3.370 "CSCC[CH](NC(=O)N[CH](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O" JRG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CSCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCCCNC(=O)c1ccc(cc1)I)C(=O)O" JRG SMILES "OpenEye OEToolkits" 1.7.2 "CSCCC(C(=O)O)NC(=O)NC(CCCCNC(=O)c1ccc(cc1)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 JRG "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine" JRG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-6-[(4-iodophenyl)carbonylamino]-2-[[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-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 JRG "Create component" 2011-07-15 RCSB #