data_FXT # _chem_comp.id FXT _chem_comp.name "1-(5-carbamimidamidopentyl)guanidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H18 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-14 _chem_comp.pdbx_modified_date 2019-02-15 _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 186.258 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FXT _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 6HC5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 FXT CAD C1 C 0 1 N N N 13.402 31.834 65.951 -4.943 0.002 -0.001 CAD FXT 1 FXT CAF C2 C 0 1 N N N 14.449 29.729 66.142 -2.499 -0.269 -0.001 CAF FXT 2 FXT CAG C3 C 0 1 N N N 15.731 29.008 65.782 -1.249 0.614 0.000 CAG FXT 3 FXT CAH C4 C 0 1 N N N 16.873 29.269 66.854 0.000 -0.269 -0.001 CAH FXT 4 FXT CAI C5 C 0 1 N N N 17.258 27.950 67.559 1.249 0.614 0.000 CAI FXT 5 FXT CAJ C6 C 0 1 N N N 18.554 27.563 66.864 2.499 -0.269 -0.001 CAJ FXT 6 FXT CAL C7 C 0 1 N N N 20.843 27.497 67.391 4.943 0.002 0.000 CAL FXT 7 FXT NAA N1 N 0 1 N N N 12.347 31.291 66.598 -5.069 -1.368 0.003 NAA FXT 8 FXT NAB N2 N 0 1 N N N 20.919 26.314 66.745 6.008 0.754 0.001 NAB FXT 9 FXT NAC N3 N 0 1 N N N 13.341 33.095 65.960 -6.008 0.754 -0.001 NAC FXT 10 FXT NAE N4 N 0 1 N N N 14.596 31.216 66.056 -3.695 0.577 -0.000 NAE FXT 11 FXT NAK N5 N 0 1 N N N 19.716 28.239 67.405 3.695 0.577 0.001 NAK FXT 12 FXT NAM N6 N 0 1 N N N 22.029 28.100 67.432 5.069 -1.367 -0.001 NAM FXT 13 FXT HAG H1 H 0 1 N N N 13.656 29.410 65.449 -2.498 -0.897 -0.892 HAG FXT 14 FXT HAF H2 H 0 1 N N N 14.167 29.459 67.171 -2.499 -0.900 0.888 HAF FXT 15 FXT HAH H3 H 0 1 N N N 15.530 27.928 65.731 -1.249 1.245 -0.889 HAH FXT 16 FXT HAI H4 H 0 1 N N N 16.076 29.363 64.800 -1.249 1.242 0.891 HAI FXT 17 FXT HAK H5 H 0 1 N N N 17.758 29.682 66.348 -0.000 -0.900 0.888 HAK FXT 18 FXT HAJ H6 H 0 1 N N N 16.510 29.988 67.603 0.000 -0.897 -0.892 HAJ FXT 19 FXT HAL H7 H 0 1 N N N 17.418 28.108 68.636 1.249 1.245 -0.889 HAL FXT 20 FXT HAM H8 H 0 1 N N N 16.485 27.182 67.412 1.249 1.242 0.891 HAM FXT 21 FXT HAO H9 H 0 1 N N N 18.468 27.816 65.797 2.498 -0.899 0.889 HAO FXT 22 FXT HAN H10 H 0 1 N N N 18.699 26.478 66.973 2.499 -0.897 -0.891 HAN FXT 23 FXT HAA H11 H 0 1 N N N 12.466 30.455 67.134 -5.951 -1.773 0.006 HAA FXT 24 FXT HAT H12 H 0 1 N N N 11.448 31.725 66.540 -4.278 -1.928 0.002 HAT FXT 25 FXT HAU H13 H 0 1 N N N 21.846 26.121 66.424 6.889 0.348 0.001 HAU FXT 26 FXT HAC H14 H 0 1 N N N 12.530 33.427 66.441 -6.889 0.348 -0.001 HAC FXT 27 FXT HAE H15 H 0 1 N N N 15.474 31.694 66.074 -3.606 1.543 0.001 HAE FXT 28 FXT HAP H16 H 0 1 N N N 19.685 29.174 67.758 3.606 1.543 0.002 HAP FXT 29 FXT HAR H17 H 0 1 N N N 22.081 29.098 67.473 4.278 -1.928 -0.002 HAR FXT 30 FXT HAS H18 H 0 1 N N N 22.868 27.555 67.422 5.951 -1.773 -0.002 HAS FXT 31 # 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 FXT CAG CAF SING N N 1 FXT CAG CAH SING N N 2 FXT CAD NAC DOUB N N 3 FXT CAD NAE SING N N 4 FXT CAD NAA SING N N 5 FXT NAE CAF SING N N 6 FXT NAB CAL DOUB N N 7 FXT CAH CAI SING N N 8 FXT CAJ NAK SING N N 9 FXT CAJ CAI SING N N 10 FXT CAL NAK SING N N 11 FXT CAL NAM SING N N 12 FXT CAF HAG SING N N 13 FXT CAF HAF SING N N 14 FXT CAG HAH SING N N 15 FXT CAG HAI SING N N 16 FXT CAH HAK SING N N 17 FXT CAH HAJ SING N N 18 FXT CAI HAL SING N N 19 FXT CAI HAM SING N N 20 FXT CAJ HAO SING N N 21 FXT CAJ HAN SING N N 22 FXT NAA HAA SING N N 23 FXT NAA HAT SING N N 24 FXT NAB HAU SING N N 25 FXT NAC HAC SING N N 26 FXT NAE HAE SING N N 27 FXT NAK HAP SING N N 28 FXT NAM HAR SING N N 29 FXT NAM HAS SING N N 30 # 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 FXT InChI InChI 1.03 "InChI=1S/C7H18N6/c8-6(9)12-4-2-1-3-5-13-7(10)11/h1-5H2,(H4,8,9,12)(H4,10,11,13)" FXT InChIKey InChI 1.03 FIHKQNOFFQZHRM-UHFFFAOYSA-N FXT SMILES_CANONICAL CACTVS 3.385 "NC(=N)NCCCCCNC(N)=N" FXT SMILES CACTVS 3.385 "NC(=N)NCCCCCNC(N)=N" FXT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "[H]/N=C(/N)\NCCCCCNC(=N)N" FXT SMILES "OpenEye OEToolkits" 2.0.6 "C(CCNC(=N)N)CCNC(=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 FXT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(5-carbamimidamidopentyl)guanidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FXT "Create component" 2018-08-14 EBI FXT "Initial release" 2019-02-20 RCSB #