data_JX7 # _chem_comp.id JX7 _chem_comp.name "5-carbamimidamido-2-oxopentanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-08 _chem_comp.pdbx_modified_date 2018-11-16 _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 173.170 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JX7 _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 6MP9 _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 JX7 O10 O1 O 0 1 N N N 9.687 6.139 19.288 2.166 -1.564 -0.001 O10 JX7 1 JX7 C7 C1 C 0 1 N N N 8.566 11.213 22.109 -3.968 -0.019 -0.002 C7 JX7 2 JX7 C3 C2 C 0 1 N N N 10.991 8.058 19.977 0.960 0.460 -0.000 C3 JX7 3 JX7 C4 C3 C 0 1 N N N 9.714 8.769 20.402 -0.251 -0.475 -0.001 C4 JX7 4 JX7 C5 C4 C 0 1 N N N 9.875 10.278 20.268 -1.537 0.354 -0.001 C5 JX7 5 JX7 C2 C5 C 0 1 N N N 10.791 6.622 19.531 2.226 -0.357 -0.000 C2 JX7 6 JX7 C1 C6 C 0 1 N N N 11.996 5.810 19.377 3.552 0.323 0.000 C1 JX7 7 JX7 N6 N1 N 0 1 N N N 8.736 11.000 20.804 -2.696 -0.541 -0.001 N6 JX7 8 JX7 N8 N2 N 0 1 N N N 7.405 11.890 22.576 -4.999 -0.816 -0.002 N8 JX7 9 JX7 O11 O2 O 0 1 N N N 12.182 5.201 18.302 3.612 1.534 0.001 O11 JX7 10 JX7 O12 O3 O 0 1 N N N 12.819 5.771 20.317 4.683 -0.407 0.000 O12 JX7 11 JX7 N13 N3 N 0 1 N N N 9.425 10.801 22.935 -4.152 1.343 0.005 N13 JX7 12 JX7 H1 H1 H 0 1 N N N 11.686 8.060 20.830 0.933 1.089 -0.890 H1 JX7 13 JX7 H2 H2 H 0 1 N N N 11.435 8.619 19.141 0.933 1.089 0.890 H2 JX7 14 JX7 H3 H3 H 0 1 N N N 8.884 8.435 19.763 -0.224 -1.104 -0.891 H3 JX7 15 JX7 H4 H4 H 0 1 N N N 9.493 8.520 21.450 -0.225 -1.104 0.889 H4 JX7 16 JX7 H5 H5 H 0 1 N N N 10.779 10.588 20.813 -1.563 0.983 0.889 H5 JX7 17 JX7 H6 H6 H 0 1 N N N 9.985 10.529 19.203 -1.563 0.983 -0.891 H6 JX7 18 JX7 H7 H7 H 0 1 N N N 8.050 11.353 20.168 -2.566 -1.503 -0.002 H7 JX7 19 JX7 H8 H8 H 0 1 N N N 7.394 11.972 23.573 -5.897 -0.448 0.002 H8 JX7 20 JX7 H9 H9 H 0 1 N N N 13.558 5.227 20.069 5.519 0.079 0.001 H9 JX7 21 JX7 H10 H10 H 0 1 N N N 9.289 10.951 23.914 -5.049 1.711 0.009 H10 JX7 22 JX7 H11 H11 H 0 1 N N N 10.242 10.325 22.611 -3.384 1.936 0.005 H11 JX7 23 # 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 JX7 O11 C1 DOUB N N 1 JX7 O10 C2 DOUB N N 2 JX7 C1 C2 SING N N 3 JX7 C1 O12 SING N N 4 JX7 C2 C3 SING N N 5 JX7 C3 C4 SING N N 6 JX7 C5 C4 SING N N 7 JX7 C5 N6 SING N N 8 JX7 N6 C7 SING N N 9 JX7 C7 N8 DOUB N N 10 JX7 C7 N13 SING N N 11 JX7 C3 H1 SING N N 12 JX7 C3 H2 SING N N 13 JX7 C4 H3 SING N N 14 JX7 C4 H4 SING N N 15 JX7 C5 H5 SING N N 16 JX7 C5 H6 SING N N 17 JX7 N6 H7 SING N N 18 JX7 N8 H8 SING N N 19 JX7 O12 H9 SING N N 20 JX7 N13 H10 SING N N 21 JX7 N13 H11 SING N N 22 # 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 JX7 SMILES ACDLabs 12.01 "O=C(CCCNC(=N)\N)C(O)=O" JX7 InChI InChI 1.03 "InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)" JX7 InChIKey InChI 1.03 ARBHXJXXVVHMET-UHFFFAOYSA-N JX7 SMILES_CANONICAL CACTVS 3.385 "NC(=N)NCCCC(=O)C(O)=O" JX7 SMILES CACTVS 3.385 "NC(=N)NCCCC(=O)C(O)=O" JX7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/N)\NCCCC(=O)C(=O)O" JX7 SMILES "OpenEye OEToolkits" 2.0.6 "C(CC(=O)C(=O)O)CNC(=N)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 JX7 "SYSTEMATIC NAME" ACDLabs 12.01 "5-carbamimidamido-2-oxopentanoic acid" JX7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-carbamimidamido-2-oxidanylidene-pentanoic 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 JX7 "Create component" 2018-10-08 RCSB JX7 "Initial release" 2018-11-21 RCSB #