data_7JA # _chem_comp.id 7JA _chem_comp.name "N-({(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetyl)-L-isoleucine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C18 H29 N O4" _chem_comp.mon_nstd_parent_comp_id ILE _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-14 _chem_comp.pdbx_modified_date 2011-06-04 _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 323.427 _chem_comp.one_letter_code I _chem_comp.three_letter_code 7JA _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 3OGL _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 7JA C C C 0 1 N N N 1.178 0.848 48.343 -3.540 0.669 1.079 C 7JA 1 7JA N N N 0 1 N N N 1.321 3.238 47.781 -1.798 -0.294 -0.308 N 7JA 2 7JA O O O 0 1 N N N 1.594 -0.457 48.065 -2.702 0.683 1.949 O 7JA 3 7JA CA CA C 0 1 N N S 2.084 2.022 47.903 -3.198 0.136 -0.289 CA 7JA 4 7JA CB CB C 0 1 N N S 2.929 2.377 49.104 -4.102 -1.055 -0.613 CB 7JA 5 7JA C01 C01 C 0 1 N N N -3.444 7.868 43.060 4.630 -3.797 1.130 C01 7JA 6 7JA C02 C02 C 0 1 N N N -3.733 7.018 44.304 4.405 -2.289 1.002 C02 7JA 7 7JA C03 C03 C 0 1 N N N -2.884 5.782 44.590 5.131 -1.774 -0.214 C03 7JA 8 7JA C04 C04 C 0 1 N N N -1.857 5.900 45.395 4.490 -1.062 -1.107 C04 7JA 9 7JA C05 C05 C 0 1 N N N -1.572 7.097 46.309 3.077 -0.612 -0.839 C05 7JA 10 7JA C06 C06 C 0 1 N N S -1.467 6.894 47.831 2.981 0.904 -1.023 C06 7JA 11 7JA C07 C07 C 0 1 N N N -0.747 8.063 48.492 3.772 1.610 0.064 C07 7JA 12 7JA O08 O08 O 0 1 N N N -1.174 9.135 48.653 4.817 1.260 0.560 O08 7JA 13 7JA C09 C09 C 0 1 N N N 0.655 7.644 48.889 2.958 2.857 0.391 C09 7JA 14 7JA C10 C10 C 0 1 N N N 0.802 6.291 48.202 1.497 2.349 0.311 C10 7JA 15 7JA C11 C11 C 0 1 N N R -0.599 5.705 48.184 1.518 1.360 -0.875 C11 7JA 16 7JA C12 C12 C 0 1 N N N -0.677 4.643 47.094 0.619 0.158 -0.575 C12 7JA 17 7JA C13 C13 C 0 1 N N N -0.042 3.295 47.292 -0.821 0.601 -0.554 C13 7JA 18 7JA O14 O14 O 0 1 N N N -0.531 2.398 46.710 -1.101 1.763 -0.760 O14 7JA 19 7JA CD1 CD1 C 0 1 N N N 5.240 1.980 50.161 -6.440 -1.745 -1.161 CD1 7JA 20 7JA CG1 CG1 C 0 1 N N N 4.204 1.545 49.134 -5.553 -0.580 -0.715 CG1 7JA 21 7JA CG2 CG2 C 0 1 N N N 2.065 2.095 50.343 -3.985 -2.101 0.497 CG2 7JA 22 7JA OXT OXT O 0 1 N Y N 0.209 1.013 49.020 -4.778 1.124 1.331 OXT 7JA 23 7JA HN HN H 0 1 N N N 1.759 4.096 48.050 -1.574 -1.224 -0.144 HN 7JA 24 7JA HA HA H 0 1 N N N 2.601 1.725 46.979 -3.348 0.919 -1.032 HA 7JA 25 7JA HB HB H 0 1 N N N 3.240 3.432 49.070 -3.796 -1.495 -1.562 HB 7JA 26 7JA H01 H01 H 0 1 N N N -4.150 8.710 43.019 4.104 -4.169 2.010 H01 7JA 27 7JA H01A H01A H 0 0 N N N -2.415 8.255 43.111 4.248 -4.298 0.240 H01A 7JA 28 7JA H02 H02 H 0 1 N N N -3.604 7.686 45.169 3.339 -2.088 0.901 H02 7JA 29 7JA H03 H03 H 0 1 N N N -3.125 4.831 44.139 6.180 -1.993 -0.349 H03 7JA 30 7JA H04 H04 H 0 1 N N N -1.150 5.084 45.416 4.975 -0.797 -2.035 H04 7JA 31 7JA H05 H05 H 0 1 N N N -0.601 7.502 45.987 2.400 -1.106 -1.536 H05 7JA 32 7JA H05A H05A H 0 0 N N N -2.399 7.805 46.152 2.800 -0.873 0.182 H05A 7JA 33 7JA H06 H06 H 0 1 N N N -2.505 6.773 48.173 3.362 1.185 -2.004 H06 7JA 34 7JA H09 H09 H 0 1 N N N 1.411 8.364 48.542 3.188 3.215 1.394 H09 7JA 35 7JA H09A H09A H 0 0 N N N 0.765 7.563 49.981 3.138 3.639 -0.347 H09A 7JA 36 7JA H10 H10 H 0 1 N N N 1.193 6.408 47.181 1.219 1.836 1.232 H10 7JA 37 7JA H10A H10A H 0 0 N N N 1.494 5.640 48.757 0.814 3.174 0.112 H10A 7JA 38 7JA H11 H11 H 0 1 N N N -0.899 5.227 49.128 1.187 1.859 -1.785 H11 7JA 39 7JA H12 H12 H 0 1 N N N -1.749 4.451 46.936 0.756 -0.599 -1.346 H12 7JA 40 7JA H12A H12A H 0 0 N N N -0.188 5.080 46.211 0.885 -0.260 0.396 H12A 7JA 41 7JA HD1 HD1 H 0 1 N N N 6.117 1.318 50.101 -6.106 -2.104 -2.134 HD1 7JA 42 7JA HD1A HD1A H 0 0 N N N 5.548 3.016 49.955 -6.372 -2.553 -0.433 HD1A 7JA 43 7JA HG1 HG1 H 0 1 N N N 3.919 0.509 49.368 -5.887 -0.221 0.258 HG1 7JA 44 7JA HG2 HG2 H 0 1 N N N 2.636 2.338 51.252 -4.291 -1.660 1.446 HG2 7JA 45 7JA HG2A HG2A H 0 0 N N N 1.156 2.714 50.305 -4.629 -2.950 0.266 HG2A 7JA 46 7JA HG2B HG2B H 0 0 N N N 1.784 1.032 50.360 -2.951 -2.439 0.570 HG2B 7JA 47 7JA HOXT HOXT H 0 0 N Y N -0.146 0.170 49.277 -4.951 1.452 2.224 HOXT 7JA 48 7JA H26 H26 H 0 1 N N N -3.559 7.249 42.158 5.696 -3.998 1.232 H26 7JA 49 7JA H27 H27 H 0 1 N N N -4.768 6.661 44.198 4.786 -1.788 1.892 H27 7JA 50 7JA H28 H28 H 0 1 N N N 4.804 1.920 51.169 -7.474 -1.406 -1.234 H28 7JA 51 7JA H29 H29 H 0 1 N N N 4.671 1.616 48.140 -5.621 0.228 -1.444 H29 7JA 52 # 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 7JA C OXT SING N N 1 7JA N CA SING N N 2 7JA N HN SING N N 3 7JA O C DOUB N N 4 7JA CA C SING N N 5 7JA CA CB SING N N 6 7JA CA HA SING N N 7 7JA CB CG1 SING N N 8 7JA CB CG2 SING N N 9 7JA CB HB SING N N 10 7JA C01 C02 SING N N 11 7JA C01 H01 SING N N 12 7JA C01 H01A SING N N 13 7JA C02 C03 SING N N 14 7JA C02 H02 SING N N 15 7JA C03 C04 DOUB N N 16 7JA C03 H03 SING N N 17 7JA C04 C05 SING N Z 18 7JA C04 H04 SING N N 19 7JA C05 C06 SING N N 20 7JA C05 H05 SING N N 21 7JA C05 H05A SING N N 22 7JA C06 C11 SING N N 23 7JA C06 C07 SING N N 24 7JA C06 H06 SING N N 25 7JA C07 O08 DOUB N N 26 7JA C07 C09 SING N N 27 7JA C09 H09 SING N N 28 7JA C09 H09A SING N N 29 7JA C10 C09 SING N N 30 7JA C10 H10 SING N N 31 7JA C10 H10A SING N N 32 7JA C11 C10 SING N N 33 7JA C11 H11 SING N N 34 7JA C12 C11 SING N N 35 7JA C12 C13 SING N N 36 7JA C12 H12 SING N N 37 7JA C12 H12A SING N N 38 7JA C13 N SING N N 39 7JA O14 C13 DOUB N N 40 7JA CD1 HD1 SING N N 41 7JA CD1 HD1A SING N N 42 7JA CG1 CD1 SING N N 43 7JA CG1 HG1 SING N N 44 7JA CG2 HG2 SING N N 45 7JA CG2 HG2A SING N N 46 7JA CG2 HG2B SING N N 47 7JA OXT HOXT SING N N 48 7JA C01 H26 SING N N 49 7JA C02 H27 SING N N 50 7JA CD1 H28 SING N N 51 7JA CG1 H29 SING N N 52 # 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 7JA SMILES ACDLabs 12.01 "O=C(NC(C(=O)O)C(C)CC)CC1CCC(=O)C1C\C=C/CC" 7JA SMILES_CANONICAL CACTVS 3.370 "CC\C=C/C[C@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(O)=O" 7JA SMILES CACTVS 3.370 "CCC=CC[CH]1[CH](CCC1=O)CC(=O)N[CH]([CH](C)CC)C(O)=O" 7JA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC/C=C\C[C@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)O" 7JA SMILES "OpenEye OEToolkits" 1.7.0 "CCC=CCC1C(CCC1=O)CC(=O)NC(C(C)CC)C(=O)O" 7JA InChI InChI 1.03 "InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6-/t12-,13+,14-,17-/m0/s1" 7JA InChIKey InChI 1.03 IBZYPBGPOGJMBF-QPERPISQSA-N # 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 7JA "SYSTEMATIC NAME" ACDLabs 12.01 "N-({(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetyl)-L-isoleucine" 7JA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S,3S)-3-methyl-2-[2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]ethanoylamino]pentanoic 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 7JA "Create component" 2010-09-14 RCSB 7JA "Modify descriptor" 2011-06-04 RCSB #