data_03E # _chem_comp.id 03E _chem_comp.name "1-aminocycloheptanecarboxylic acid" _chem_comp.type "PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C8 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 2011-08-14 _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 157.210 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 03E _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 3OVE _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 03E O O O 0 1 N N N Y N Y -5.703 7.487 -4.635 -2.409 0.723 0.991 O 03E 1 03E CAO CAO C 0 1 N N N N N N -8.211 3.442 -3.248 2.383 0.492 -0.571 CAO 03E 2 03E CAP CAP C 0 1 N N N N N N -7.392 3.414 -1.887 2.500 -0.537 0.521 CAP 03E 3 03E CAQ CAQ C 0 1 N N N N N N -9.092 4.673 -3.354 1.476 1.672 -0.174 CAQ 03E 4 03E CAR CAR C 0 1 N N N N N N -6.418 4.552 -1.596 1.447 -1.636 0.274 CAR 03E 5 03E CAS CAS C 0 1 N N N N N N -8.403 5.929 -3.925 0.206 1.224 0.575 CAS 03E 6 03E CAT CAT C 0 1 N N N N N N -6.169 5.618 -2.691 0.119 -1.243 0.724 CAT 03E 7 03E N N N 0 1 N N N Y Y N -7.935 7.136 -1.833 -0.053 -0.095 -1.450 N 03E 8 03E C C C 0 1 N N N Y N Y -6.709 7.691 -3.871 -1.913 0.062 0.110 C 03E 9 03E CA CA C 0 1 N N N Y N N -7.325 6.589 -3.047 -0.414 -0.007 -0.029 CA 03E 10 03E HAO HAO H 0 1 N N N N N N -7.500 3.445 -4.087 3.377 0.874 -0.803 HAO 03E 11 03E HAOA HAOA H 0 0 N N N N N N -8.849 2.547 -3.293 1.971 0.016 -1.461 HAOA 03E 12 03E HAP HAP H 0 1 N N N N N N -8.134 3.422 -1.075 3.498 -0.976 0.506 HAP 03E 13 03E HAQ HAQ H 0 1 N N N N N N -9.932 4.424 -4.019 2.041 2.350 0.466 HAQ 03E 14 03E HAQA HAQA H 0 0 N N N N N N -9.443 4.918 -2.341 1.180 2.207 -1.076 HAQA 03E 15 03E HAR HAR H 0 1 N N N N N N -6.817 5.089 -0.723 1.408 -1.854 -0.793 HAR 03E 16 03E HAS HAS H 0 1 N N N N N N -7.916 5.632 -4.866 0.464 1.016 1.613 HAS 03E 17 03E HASA HASA H 0 0 N N N N N N -9.188 6.681 -4.093 -0.523 2.034 0.550 HASA 03E 18 03E HAT HAT H 0 1 N N N N N N -5.332 6.240 -2.341 -0.567 -2.076 0.567 HAT 03E 19 03E HATA HATA H 0 0 N N N N N N -5.922 5.071 -3.613 0.160 -1.016 1.789 HATA 03E 20 03E H HN H 0 1 N N N Y Y N -7.229 7.563 -1.268 -0.459 -0.915 -1.875 HN 03E 21 03E OXT OXT O 0 1 N Y N Y N Y -7.079 9.072 -3.871 -2.697 -0.612 -0.746 OXT 03E 22 03E H12 H12 H 0 1 N N N N N N -6.797 2.489 -1.899 2.319 -0.067 1.488 H12 03E 23 03E H13 H13 H 0 1 N N N N N N -5.444 4.084 -1.389 1.746 -2.538 0.808 H13 03E 24 03E H2 H2 H 0 1 N Y N Y Y N -8.620 7.820 -2.083 -0.324 0.741 -1.944 H2 03E 25 03E HXT HXT H 0 1 N Y N Y N Y -6.496 9.557 -4.444 -3.653 -0.538 -0.618 HXT 03E 26 # 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 03E O C DOUB N N 1 03E CAO CAP SING N N 2 03E CAO HAO SING N N 3 03E CAO HAOA SING N N 4 03E CAP CAR SING N N 5 03E CAP HAP SING N N 6 03E CAQ CAO SING N N 7 03E CAQ HAQ SING N N 8 03E CAQ HAQA SING N N 9 03E CAR HAR SING N N 10 03E CAS CAQ SING N N 11 03E CAS CA SING N N 12 03E CAS HAS SING N N 13 03E CAS HASA SING N N 14 03E CAT CAR SING N N 15 03E CAT HAT SING N N 16 03E CAT HATA SING N N 17 03E N H SING N N 18 03E C CA SING N N 19 03E CA CAT SING N N 20 03E CA N SING N N 21 03E C OXT SING N N 22 03E CAP H12 SING N N 23 03E CAR H13 SING N N 24 03E N H2 SING N N 25 03E OXT HXT SING N N 26 # 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 03E SMILES ACDLabs 12.01 "O=C(O)C1(N)CCCCCC1" 03E InChI InChI 1.03 "InChI=1S/C8H15NO2/c9-8(7(10)11)5-3-1-2-4-6-8/h1-6,9H2,(H,10,11)" 03E InChIKey InChI 1.03 IINRZEIPFQHEAP-UHFFFAOYSA-N 03E SMILES_CANONICAL CACTVS 3.370 "NC1(CCCCCC1)C(O)=O" 03E SMILES CACTVS 3.370 "NC1(CCCCCC1)C(O)=O" 03E SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C1CCCC(CC1)(C(=O)O)N" 03E SMILES "OpenEye OEToolkits" 1.7.2 "C1CCCC(CC1)(C(=O)O)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 03E "SYSTEMATIC NAME" ACDLabs 12.01 "1-aminocycloheptanecarboxylic acid" 03E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-azanylcycloheptane-1-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 03E "Create component" 2011-08-14 RCSB 03E "Modify leaving atom flag" 2011-08-15 RCSB 03E "Modify backbone" 2023-11-03 PDBE #