data_011 # _chem_comp.id 011 _chem_comp.name "7-aminoheptanoic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-16 _chem_comp.pdbx_modified_date 2023-11-03 _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 145.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 011 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3N7Y _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 011 C5 C5 C 0 1 N N N Y N N -1.782 45.211 60.357 -1.605 0.391 -0.005 C5 011 1 011 C4 C4 C 0 1 N N N Y N N -2.581 44.769 59.130 -0.417 -0.574 -0.013 C4 011 2 011 O O O 0 1 N N N Y N Y -4.726 47.727 59.961 3.330 1.255 0.018 O 011 3 011 C6 C6 C 0 1 N N N Y N N -1.116 44.006 61.024 -2.910 -0.408 -0.018 C6 011 4 011 C3 C3 C 0 1 N N N Y N N -3.053 45.964 58.299 0.888 0.225 -0.001 C3 011 5 011 C7 C7 C 0 1 N N N Y N N -1.261 44.057 62.547 -4.098 0.556 -0.010 C7 011 6 011 C2 C2 C 0 1 N N N Y N N -4.579 46.047 58.251 2.076 -0.739 -0.008 C2 011 7 011 N N N 0 1 N N N Y Y N -2.660 43.843 62.940 -5.351 -0.211 -0.022 N 011 8 011 C C1 C 0 1 N N N Y N Y -5.158 46.660 59.529 3.361 0.048 0.004 C1 011 9 011 HAA HAA H 0 1 N N N Y N N -1.006 45.925 60.044 -1.566 1.008 0.892 HAA 011 10 011 HAAA HAAA H 0 0 N N N Y N N -2.462 45.691 61.076 -1.561 1.029 -0.888 HAAA 011 11 011 HAB HAB H 0 1 N N N Y N N -1.940 44.134 58.502 -0.461 -1.212 0.869 HAB 011 12 011 HABA HABA H 0 0 N N N Y N N -3.462 44.204 59.468 -0.456 -1.191 -0.910 HABA 011 13 011 HAU HAU H 0 1 N N N Y N N -1.593 43.087 60.653 -2.949 -1.026 -0.915 HAU 011 14 011 HAUA HAUA H 0 0 N N N Y N N -0.046 44.006 60.769 -2.954 -1.046 0.865 HAUA 011 15 011 HAV HAV H 0 1 N N N Y N N -2.662 46.887 58.752 0.932 0.863 -0.883 HAV 011 16 011 HAVA HAVA H 0 0 N N N Y N N -2.672 45.855 57.273 0.927 0.843 0.897 HAVA 011 17 011 HAW HAW H 0 1 N N N Y N N -0.637 43.270 62.995 -4.059 1.174 0.887 HAW 011 18 011 HAWA HAWA H 0 0 N N N Y N N -0.933 45.043 62.907 -4.054 1.194 -0.892 HAWA 011 19 011 HAX HAX H 0 1 N N N Y N N -4.871 46.674 57.396 2.032 -1.377 0.874 HAX 011 20 011 HAXA HAXA H 0 0 N N N Y N N -4.983 45.031 58.133 2.037 -1.357 -0.906 HAXA 011 21 011 H HNBA H 0 0 N N N Y Y N -2.736 43.879 63.936 -5.387 -0.857 0.752 HNBA 011 22 011 H2 H2 H 0 1 N Y N Y Y N -3.232 44.556 62.536 -6.151 0.404 -0.017 H2 011 23 011 OXT OXT O 0 1 N Y N Y N Y ? ? ? 4.541 -0.594 -0.000 OXT 011 24 011 HXT HXT H 0 1 N Y N Y N Y ? ? ? 5.338 -0.046 0.008 HXT 011 25 # 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 011 C4 C5 SING N N 1 011 C5 C6 SING N N 2 011 C5 HAA SING N N 3 011 C5 HAAA SING N N 4 011 C3 C4 SING N N 5 011 C4 HAB SING N N 6 011 C4 HABA SING N N 7 011 C O DOUB N N 8 011 C6 C7 SING N N 9 011 C6 HAU SING N N 10 011 C6 HAUA SING N N 11 011 C2 C3 SING N N 12 011 C3 HAV SING N N 13 011 C3 HAVA SING N N 14 011 C7 N SING N N 15 011 C7 HAW SING N N 16 011 C7 HAWA SING N N 17 011 C2 C SING N N 18 011 C2 HAX SING N N 19 011 C2 HAXA SING N N 20 011 N H SING N N 21 011 N H2 SING N N 22 011 C OXT SING N N 23 011 OXT HXT SING N N 24 # 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 011 SMILES ACDLabs 12.01 "O=C(O)CCCCCCN" 011 SMILES_CANONICAL CACTVS 3.370 "NCCCCCCC(O)=O" 011 SMILES CACTVS 3.370 "NCCCCCCC(O)=O" 011 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CCCN)CCC(=O)O" 011 SMILES "OpenEye OEToolkits" 1.7.0 "C(CCCN)CCC(=O)O" 011 InChI InChI 1.03 "InChI=1S/C7H15NO2/c8-6-4-2-1-3-5-7(9)10/h1-6,8H2,(H,9,10)" 011 InChIKey InChI 1.03 XDOLZJYETYVRKV-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 011 "SYSTEMATIC NAME" ACDLabs 12.01 "7-aminoheptanoic acid" 011 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "7-azanylheptanoic 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 011 "Create component" 2010-11-16 RCSB 011 "Modify descriptor" 2011-06-04 RCSB 011 "Modify backbone" 2023-11-03 PDBE #