data_G9Z # _chem_comp.id G9Z _chem_comp.name "agropinic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H17 N O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-11 _chem_comp.pdbx_modified_date 2018-12-21 _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 291.255 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G9Z _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 6HLX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 G9Z OAM O1 O 0 1 N N N 86.844 -32.243 -1.596 -2.187 -2.606 0.889 OAM G9Z 1 G9Z CAB C1 C 0 1 N N N 87.212 -31.098 -1.894 -2.702 -1.697 0.267 CAB G9Z 2 G9Z CAC C2 C 0 1 N N N 88.362 -30.844 -2.669 -3.966 -1.792 -0.470 CAC G9Z 3 G9Z CB C3 C 0 1 N N N 88.445 -29.294 -2.822 -4.246 -0.622 -1.036 CB G9Z 4 G9Z CA C4 C 0 1 N N S 87.356 -28.748 -1.914 -3.125 0.324 -0.675 CA G9Z 5 G9Z C C5 C 0 1 N N N 86.517 -27.823 -2.613 -3.663 1.494 0.107 C G9Z 6 G9Z O O2 O 0 1 N N N 85.554 -28.271 -3.294 -3.282 1.693 1.236 O G9Z 7 G9Z N N1 N 0 1 N N N 86.647 -29.973 -1.418 -2.198 -0.453 0.159 N G9Z 8 G9Z CAG C6 C 0 1 N N N 85.385 -29.944 -0.583 -0.954 0.035 0.760 CAG G9Z 9 G9Z CAH C7 C 0 1 N N R 85.724 -29.675 0.884 0.205 -0.192 -0.212 CAH G9Z 10 G9Z OAP O3 O 0 1 N N N 86.297 -28.369 0.942 0.011 0.608 -1.380 OAP G9Z 11 G9Z CAI C8 C 0 1 N N R 84.496 -29.743 1.797 1.521 0.202 0.463 CAI G9Z 12 G9Z OAQ O4 O 0 1 N N N 83.690 -30.888 1.419 1.715 -0.598 1.631 OAQ G9Z 13 G9Z CAJ C9 C 0 1 N N R 84.901 -29.938 3.297 2.680 -0.025 -0.510 CAJ G9Z 14 G9Z OAR O5 O 0 1 N N N 83.715 -30.002 4.110 2.658 -1.378 -0.970 OAR G9Z 15 G9Z CAK C10 C 0 1 N N R 85.898 -28.908 3.881 4.005 0.250 0.204 CAK G9Z 16 G9Z OAT O6 O 0 1 N N N 86.385 -29.379 5.153 4.027 1.602 0.664 OAT G9Z 17 G9Z CAL C11 C 0 1 N N N 85.300 -27.497 3.988 5.165 0.023 -0.768 CAL G9Z 18 G9Z OAS O7 O 0 1 N N N 86.317 -26.562 4.410 6.405 0.166 -0.072 OAS G9Z 19 G9Z OXT O8 O 0 1 N N N 86.804 -26.597 -2.542 -4.567 2.315 -0.451 OXT G9Z 20 G9Z H1 H1 H 0 1 N N N 89.047 -31.574 -3.074 -4.578 -2.679 -0.541 H1 G9Z 21 G9Z H2 H2 H 0 1 N N N 89.129 -28.731 -3.440 -5.111 -0.392 -1.641 H2 G9Z 22 G9Z H3 H3 H 0 1 N N N 87.833 -28.245 -1.060 -2.622 0.673 -1.577 H3 G9Z 23 G9Z H4 H4 H 0 1 N N N 84.723 -29.148 -0.954 -1.047 1.100 0.973 H4 G9Z 24 G9Z H5 H5 H 0 1 N N N 84.873 -30.914 -0.665 -0.762 -0.506 1.687 H5 G9Z 25 G9Z H6 H6 H 0 1 N N N 86.456 -30.424 1.221 0.242 -1.244 -0.494 H6 G9Z 26 G9Z H7 H7 H 0 1 N N N 86.523 -28.162 1.841 -0.032 1.558 -1.204 H7 G9Z 27 G9Z H8 H8 H 0 1 N N N 83.916 -28.813 1.701 1.484 1.254 0.745 H8 G9Z 28 G9Z H9 H9 H 0 1 N N N 82.926 -30.937 1.981 1.758 -1.548 1.454 H9 G9Z 29 G9Z H10 H10 H 0 1 N N N 85.398 -30.918 3.355 2.579 0.650 -1.360 H10 G9Z 30 G9Z H11 H11 H 0 1 N N N 83.960 -30.120 5.020 2.744 -2.034 -0.265 H11 G9Z 31 G9Z H12 H12 H 0 1 N N N 86.747 -28.850 3.184 4.107 -0.425 1.054 H12 G9Z 32 G9Z H13 H13 H 0 1 N N N 86.997 -28.747 5.512 3.941 2.259 -0.040 H13 G9Z 33 G9Z H14 H14 H 0 1 N N N 84.909 -27.192 3.006 5.097 -0.981 -1.187 H14 G9Z 34 G9Z H15 H15 H 0 1 N N N 84.482 -27.502 4.723 5.113 0.757 -1.573 H15 G9Z 35 G9Z H16 H16 H 0 1 N N N 85.941 -25.692 4.474 7.185 0.035 -0.628 H16 G9Z 36 G9Z H17 H17 H 0 1 N N N 86.192 -26.097 -3.069 -4.883 3.052 0.089 H17 G9Z 37 # 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 G9Z O C DOUB N N 1 G9Z CB CAC DOUB N N 2 G9Z CB CA SING N N 3 G9Z CAC CAB SING N N 4 G9Z C OXT SING N N 5 G9Z C CA SING N N 6 G9Z CA N SING N N 7 G9Z CAB OAM DOUB N N 8 G9Z CAB N SING N N 9 G9Z N CAG SING N N 10 G9Z CAG CAH SING N N 11 G9Z CAH OAP SING N N 12 G9Z CAH CAI SING N N 13 G9Z OAQ CAI SING N N 14 G9Z CAI CAJ SING N N 15 G9Z CAJ CAK SING N N 16 G9Z CAJ OAR SING N N 17 G9Z CAK CAL SING N N 18 G9Z CAK OAT SING N N 19 G9Z CAL OAS SING N N 20 G9Z CAC H1 SING N N 21 G9Z CB H2 SING N N 22 G9Z CA H3 SING N N 23 G9Z CAG H4 SING N N 24 G9Z CAG H5 SING N N 25 G9Z CAH H6 SING N N 26 G9Z OAP H7 SING N N 27 G9Z CAI H8 SING N N 28 G9Z OAQ H9 SING N N 29 G9Z CAJ H10 SING N N 30 G9Z OAR H11 SING N N 31 G9Z CAK H12 SING N N 32 G9Z OAT H13 SING N N 33 G9Z CAL H14 SING N N 34 G9Z CAL H15 SING N N 35 G9Z OAS H16 SING N N 36 G9Z OXT H17 SING N N 37 # 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 G9Z InChI InChI 1.03 "InChI=1S/C11H17NO8/c13-4-7(15)10(18)9(17)6(14)3-12-5(11(19)20)1-2-8(12)16/h1-2,5-7,9-10,13-15,17-18H,3-4H2,(H,19,20)/t5-,6+,7+,9+,10+/m0/s1" G9Z InChIKey InChI 1.03 WYIHPABVKQQJFB-SZWOQXJISA-N G9Z SMILES_CANONICAL CACTVS 3.385 "OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CN1[C@@H](C=CC1=O)C(O)=O" G9Z SMILES CACTVS 3.385 "OC[CH](O)[CH](O)[CH](O)[CH](O)CN1[CH](C=CC1=O)C(O)=O" G9Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1=CC(=O)N([C@@H]1C(=O)O)C[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O" G9Z SMILES "OpenEye OEToolkits" 2.0.6 "C1=CC(=O)N(C1C(=O)O)CC(C(C(C(CO)O)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 G9Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-5-oxidanylidene-1-[(2~{R},3~{R},4~{R},5~{R})-2,3,4,5,6-pentakis(oxidanyl)hexyl]-2~{H}-pyrrole-2-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 G9Z "Create component" 2018-09-11 EBI G9Z "Initial release" 2018-12-26 RCSB #