data_8AC # _chem_comp.id 8AC _chem_comp.name "8-aminooctanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H17 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "8-aminocaprylic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-19 _chem_comp.pdbx_modified_date 2020-06-17 _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 159.226 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8AC _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 3MLE _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 8AC NAA NAA N 0 1 N N N 28.825 -16.548 -54.084 -5.962 0.453 -0.024 NAA 8AC 1 8AC OAB OAB O 0 1 N N N 36.164 -21.073 -58.715 3.892 1.304 -0.016 OAB 8AC 2 8AC OAC OAC O 0 1 N Y N 37.331 -20.014 -57.101 5.153 -0.510 0.014 OAC 8AC 3 8AC CAD CAD C 0 1 N N N 28.350 -17.096 -55.396 -4.796 -0.440 -0.009 CAD 8AC 4 8AC CAE CAE C 0 1 N N N 29.552 -17.428 -56.321 -3.514 0.395 -0.018 CAE 8AC 5 8AC CAF CAF C 0 1 N N N 30.881 -16.633 -55.989 -2.299 -0.535 -0.002 CAF 8AC 6 8AC CAG CAG C 0 1 N N N 32.147 -17.536 -55.800 -1.018 0.300 -0.012 CAG 8AC 7 8AC CAH CAH C 0 1 N N N 33.013 -17.878 -57.057 0.197 -0.630 0.005 CAH 8AC 8 8AC CAI CAI C 0 1 N N N 34.222 -18.857 -56.725 1.479 0.205 -0.005 CAI 8AC 9 8AC CAJ CAJ C 0 1 N N N 35.306 -18.926 -57.858 2.694 -0.725 0.012 CAJ 8AC 10 8AC CAK CAK C 0 1 N N N 36.335 -20.125 -57.871 3.957 0.097 0.002 CAK 8AC 11 8AC HNAA HNAA H 0 0 N N N 28.037 -16.341 -53.504 -6.822 -0.075 -0.018 HNAA 8AC 12 8AC HNAB HNAB H 0 0 N Y N 29.404 -17.225 -53.630 -5.931 1.103 0.747 HNAB 8AC 13 8AC HOAC HOAC H 0 0 N Y N 37.927 -20.739 -57.247 5.935 0.059 0.007 HOAC 8AC 14 8AC HAD HAD H 0 1 N N N 27.773 -18.015 -55.214 -4.822 -1.055 0.891 HAD 8AC 15 8AC HADA HADA H 0 0 N N N 27.714 -16.346 -55.889 -4.818 -1.082 -0.889 HADA 8AC 16 8AC HAE HAE H 0 1 N N N 29.768 -18.502 -56.218 -3.488 1.011 -0.918 HAE 8AC 17 8AC HAEA HAEA H 0 0 N N N 29.261 -17.179 -57.352 -3.492 1.038 0.862 HAEA 8AC 18 8AC HAF HAF H 0 1 N N N 31.080 -15.945 -56.824 -2.325 -1.150 0.897 HAF 8AC 19 8AC HAFA HAFA H 0 0 N N N 30.718 -16.081 -55.052 -2.322 -1.177 -0.882 HAFA 8AC 20 8AC HAG HAG H 0 1 N N N 32.808 -17.007 -55.098 -0.992 0.916 -0.911 HAG 8AC 21 8AC HAGA HAGA H 0 0 N N N 31.791 -18.494 -55.394 -0.995 0.942 0.869 HAGA 8AC 22 8AC HAH HAH H 0 1 N N N 32.366 -18.366 -57.801 0.171 -1.245 0.904 HAH 8AC 23 8AC HAHA HAHA H 0 0 N N N 33.426 -16.941 -57.459 0.175 -1.272 -0.876 HAHA 8AC 24 8AC HAI HAI H 0 1 N N N 34.710 -18.498 -55.807 1.505 0.820 -0.904 HAI 8AC 25 8AC HAIA HAIA H 0 0 N N N 33.813 -19.868 -56.581 1.501 0.847 0.876 HAIA 8AC 26 8AC HAJ HAJ H 0 1 N N N 34.756 -18.980 -58.809 2.668 -1.340 0.911 HAJ 8AC 27 8AC HAJA HAJA H 0 0 N N N 35.904 -18.007 -57.771 2.672 -1.367 -0.869 HAJA 8AC 28 # # 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 8AC CAD NAA SING N N 1 8AC NAA HNAA SING N N 2 8AC NAA HNAB SING N N 3 8AC OAB CAK DOUB N N 4 8AC CAK OAC SING N N 5 8AC OAC HOAC SING N N 6 8AC CAE CAD SING N N 7 8AC CAD HAD SING N N 8 8AC CAD HADA SING N N 9 8AC CAE CAF SING N N 10 8AC CAE HAE SING N N 11 8AC CAE HAEA SING N N 12 8AC CAF CAG SING N N 13 8AC CAF HAF SING N N 14 8AC CAF HAFA SING N N 15 8AC CAH CAG SING N N 16 8AC CAG HAG SING N N 17 8AC CAG HAGA SING N N 18 8AC CAH CAI SING N N 19 8AC CAH HAH SING N N 20 8AC CAH HAHA SING N N 21 8AC CAJ CAI SING N N 22 8AC CAI HAI SING N N 23 8AC CAI HAIA SING N N 24 8AC CAK CAJ SING N N 25 8AC CAJ HAJ SING N N 26 8AC CAJ HAJA SING N N 27 # # 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 8AC SMILES ACDLabs 12.01 "O=C(O)CCCCCCCN" 8AC SMILES_CANONICAL CACTVS 3.370 "NCCCCCCCC(O)=O" 8AC SMILES CACTVS 3.370 "NCCCCCCCC(O)=O" 8AC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CCCC(=O)O)CCCN" 8AC SMILES "OpenEye OEToolkits" 1.7.0 "C(CCCC(=O)O)CCCN" 8AC InChI InChI 1.03 "InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)" 8AC InChIKey InChI 1.03 UQXNEWQGGVUVQA-UHFFFAOYSA-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 8AC "SYSTEMATIC NAME" ACDLabs 12.01 "8-aminooctanoic acid" 8AC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "8-azanyloctanoic 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 8AC "Create component" 2010-04-19 RCSB 8AC "Modify leaving atom flag" 2011-02-08 RCSB 8AC "Modify descriptor" 2011-06-04 RCSB 8AC "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 8AC _pdbx_chem_comp_synonyms.name "8-aminocaprylic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##