data_7C3 # _chem_comp.id 7C3 _chem_comp.name "6-azanyl-2-oxidanylidene-hexanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-03 _chem_comp.pdbx_modified_date 2017-04-07 _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 145.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7C3 _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 5GZ6 _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 7C3 O O1 O 0 1 N N N 16.820 99.433 17.922 -3.794 -0.452 -0.011 O 7C3 1 7C3 C C1 C 0 1 N N N 16.866 98.924 16.757 -2.682 0.306 -0.001 C 7C3 2 7C3 OXT O2 O 0 1 N N N 16.539 99.579 15.728 -2.772 1.515 0.009 OXT 7C3 3 7C3 CA C2 C 0 1 N N N 17.259 97.467 16.586 -1.339 -0.341 -0.002 CA 7C3 4 7C3 OA O3 O 0 1 N N N 17.644 96.799 17.553 -1.249 -1.546 -0.012 OA 7C3 5 7C3 CB C3 C 0 1 N N N 17.332 96.934 15.111 -0.094 0.507 0.009 CB 7C3 6 7C3 CG C4 C 0 1 N N N 18.749 97.100 14.734 1.140 -0.398 0.006 CG 7C3 7 7C3 CD C5 C 0 1 N N N 18.968 96.379 13.477 2.404 0.464 0.017 CD 7C3 8 7C3 CE C6 C 0 1 N N N 20.385 96.660 13.183 3.638 -0.441 0.014 CE 7C3 9 7C3 NZ N1 N 0 1 N N N 21.272 95.917 14.115 4.852 0.386 0.024 NZ 7C3 10 7C3 H1 H1 H 0 1 N N N 16.515 100.331 17.864 -4.642 0.013 -0.010 H1 7C3 11 7C3 H2 H2 H 0 1 N N N 16.681 97.525 14.450 -0.080 1.144 -0.875 H2 7C3 12 7C3 H3 H3 H 0 1 N N N 17.038 95.875 15.064 -0.086 1.129 0.905 H3 7C3 13 7C3 H4 H4 H 0 1 N N N 19.396 96.685 15.521 1.126 -1.034 0.890 H4 7C3 14 7C3 H5 H5 H 0 1 N N N 18.977 98.167 14.597 1.132 -1.019 -0.889 H5 7C3 15 7C3 H6 H6 H 0 1 N N N 18.314 96.763 12.680 2.418 1.101 -0.868 H6 7C3 16 7C3 H7 H7 H 0 1 N N N 18.796 95.300 13.604 2.412 1.086 0.912 H7 7C3 17 7C3 H8 H8 H 0 1 N N N 20.607 96.353 12.151 3.624 -1.077 0.898 H8 7C3 18 7C3 H9 H9 H 0 1 N N N 20.569 97.739 13.292 3.630 -1.063 -0.882 H9 7C3 19 7C3 H10 H10 H 0 1 N N N 22.227 96.120 13.900 5.681 -0.189 0.022 H10 7C3 20 7C3 H11 H11 H 0 1 N N N 21.076 96.195 15.055 4.857 1.031 -0.752 H11 7C3 21 # 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 7C3 CE CD SING N N 1 7C3 CE NZ SING N N 2 7C3 CD CG SING N N 3 7C3 CG CB SING N N 4 7C3 CB CA SING N N 5 7C3 OXT C DOUB N N 6 7C3 CA C SING N N 7 7C3 CA OA DOUB N N 8 7C3 C O SING N N 9 7C3 O H1 SING N N 10 7C3 CB H2 SING N N 11 7C3 CB H3 SING N N 12 7C3 CG H4 SING N N 13 7C3 CG H5 SING N N 14 7C3 CD H6 SING N N 15 7C3 CD H7 SING N N 16 7C3 CE H8 SING N N 17 7C3 CE H9 SING N N 18 7C3 NZ H10 SING N N 19 7C3 NZ H11 SING N N 20 # 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 7C3 InChI InChI 1.03 "InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10)" 7C3 InChIKey InChI 1.03 GWENQMVPLJAMAE-UHFFFAOYSA-N 7C3 SMILES_CANONICAL CACTVS 3.385 "NCCCCC(=O)C(O)=O" 7C3 SMILES CACTVS 3.385 "NCCCCC(=O)C(O)=O" 7C3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(CCN)CC(=O)C(=O)O" 7C3 SMILES "OpenEye OEToolkits" 2.0.6 "C(CCN)CC(=O)C(=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 7C3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-azanyl-2-oxidanylidene-hexanoic 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 7C3 "Create component" 2016-10-03 RCSB 7C3 "Initial release" 2017-04-12 RCSB #