data_GIS # _chem_comp.id GIS _chem_comp.name "ETHYL-(2-CARBOXY-4-GUANIDINIUM-PHENYL)-CHLOROACETATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 Cl N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _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 299.710 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GIS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 8EST _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 GIS C1 C1 C 0 1 N N N -6.656 22.488 38.610 -1.775 0.748 0.057 C1 GIS 1 GIS O1 O1 O 0 1 N N N -5.705 22.322 39.394 -1.794 0.976 1.250 O1 GIS 2 GIS OXT OXT O 0 1 N Y N -7.478 23.574 38.672 -2.897 0.897 -0.674 OXT GIS 3 GIS C2 C2 C 0 1 Y N N -6.912 21.556 37.613 -0.524 0.306 -0.590 C2 GIS 4 GIS C3 C3 C 0 1 Y N N -5.829 20.992 36.993 -0.527 -0.076 -1.932 C3 GIS 5 GIS C4 C4 C 0 1 Y N N -6.024 20.102 35.918 0.650 -0.490 -2.533 C4 GIS 6 GIS C6 C6 C 0 1 Y N N -7.324 19.716 35.572 1.832 -0.517 -1.801 C6 GIS 7 GIS C7 C7 C 0 1 Y N N -8.437 20.266 36.253 1.837 -0.133 -0.473 C7 GIS 8 GIS C8 C8 C 0 1 Y N N -8.225 21.201 37.252 0.669 0.280 0.134 C8 GIS 9 GIS C9 C9 C 0 1 N N S -9.456 21.724 37.950 0.680 0.698 1.582 C9 GIS 10 GIS C10 C10 C 0 1 N N N -9.995 23.015 37.358 0.230 -0.454 2.441 C10 GIS 11 GIS O2 O2 O 0 1 N N N -9.574 23.400 36.255 0.443 -1.590 2.088 O2 GIS 12 GIS O3 O3 O 0 1 N N N -10.746 23.745 38.196 -0.406 -0.219 3.599 O3 GIS 13 GIS C11 C11 C 0 1 N N N -11.271 24.987 37.722 -0.839 -1.331 4.428 C11 GIS 14 GIS C12 C12 C 0 1 N N N -11.442 25.922 38.895 -1.533 -0.793 5.681 C12 GIS 15 GIS N1 N1 N 0 1 N N N -4.937 19.606 35.207 0.651 -0.881 -3.876 N1 GIS 16 GIS C5 C5 C 0 1 N N N -3.932 20.438 34.786 -0.197 -0.270 -4.771 C5 GIS 17 GIS N2 N2 N 0 1 N N N -2.820 19.961 34.156 -0.925 0.742 -4.392 N2 GIS 18 GIS N3 N3 N 0 1 N N N -4.244 21.734 34.520 -0.278 -0.729 -6.065 N3 GIS 19 GIS CL CL CL 0 0 N N N -10.750 20.606 38.205 2.351 1.185 2.054 CL GIS 20 GIS HXT HXT H 0 1 N N N -8.204 23.700 38.073 -3.716 1.186 -0.250 HXT GIS 21 GIS H3 H3 H 0 1 N N N -4.818 21.249 37.352 -1.446 -0.055 -2.499 H3 GIS 22 GIS H6 H6 H 0 1 N N N -7.471 18.979 34.764 2.749 -0.840 -2.271 H6 GIS 23 GIS H7 H7 H 0 1 N N N -9.469 19.966 36.005 2.758 -0.156 0.090 H7 GIS 24 GIS H9 H9 H 0 1 N N N -9.042 21.930 38.964 0.003 1.541 1.722 H9 GIS 25 GIS H111 1H11 H 0 0 N N N -10.648 25.430 36.910 0.026 -1.926 4.719 H111 GIS 26 GIS H112 2H11 H 0 0 N N N -12.213 24.856 37.140 -1.535 -1.953 3.866 H112 GIS 27 GIS H121 1H12 H 0 0 N N N -11.851 26.890 38.525 -1.858 -1.627 6.302 H121 GIS 28 GIS H122 2H12 H 0 0 N N N -12.064 25.478 39.706 -0.836 -0.170 6.243 H122 GIS 29 GIS H123 3H12 H 0 0 N N N -10.499 26.052 39.476 -2.398 -0.198 5.389 H123 GIS 30 GIS HN1 HN1 H 0 1 N N N -5.292 19.101 34.394 1.250 -1.583 -4.177 HN1 GIS 31 GIS HN2 HN2 H 0 1 N N N -2.713 19.062 34.627 -1.523 1.172 -5.023 HN2 GIS 32 GIS HN31 1HN3 H 0 0 N N N -3.496 22.353 34.206 -0.876 -0.298 -6.696 HN31 GIS 33 GIS HN32 2HN3 H 0 0 N N N -4.695 22.143 35.337 0.263 -1.482 -6.347 HN32 GIS 34 # 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 GIS C1 O1 DOUB N N 1 GIS C1 OXT SING N N 2 GIS C1 C2 SING N N 3 GIS OXT HXT SING N N 4 GIS C2 C3 DOUB Y N 5 GIS C2 C8 SING Y N 6 GIS C3 C4 SING Y N 7 GIS C3 H3 SING N N 8 GIS C4 C6 DOUB Y N 9 GIS C4 N1 SING N N 10 GIS C6 C7 SING Y N 11 GIS C6 H6 SING N N 12 GIS C7 C8 DOUB Y N 13 GIS C7 H7 SING N N 14 GIS C8 C9 SING N N 15 GIS C9 C10 SING N N 16 GIS C9 CL SING N N 17 GIS C9 H9 SING N N 18 GIS C10 O2 DOUB N N 19 GIS C10 O3 SING N N 20 GIS O3 C11 SING N N 21 GIS C11 C12 SING N N 22 GIS C11 H111 SING N N 23 GIS C11 H112 SING N N 24 GIS C12 H121 SING N N 25 GIS C12 H122 SING N N 26 GIS C12 H123 SING N N 27 GIS N1 C5 SING N N 28 GIS N1 HN1 SING N N 29 GIS C5 N2 DOUB N N 30 GIS C5 N3 SING N N 31 GIS N2 HN2 SING N N 32 GIS N3 HN31 SING N N 33 GIS N3 HN32 SING N N 34 # 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 GIS SMILES ACDLabs 10.04 "O=C(OCC)C(Cl)c1c(cc(NC(=[N@H])N)cc1)C(=O)O" GIS SMILES_CANONICAL CACTVS 3.341 "CCOC(=O)[C@@H](Cl)c1ccc(NC(N)=N)cc1C(O)=O" GIS SMILES CACTVS 3.341 "CCOC(=O)[CH](Cl)c1ccc(NC(N)=N)cc1C(O)=O" GIS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOC(=O)[C@H](c1ccc(cc1C(=O)O)NC(=N)N)Cl" GIS SMILES "OpenEye OEToolkits" 1.5.0 "CCOC(=O)C(c1ccc(cc1C(=O)O)NC(=N)N)Cl" GIS InChI InChI 1.03 "InChI=1S/C12H14ClN3O4/c1-2-20-11(19)9(13)7-4-3-6(16-12(14)15)5-8(7)10(17)18/h3-5,9H,2H2,1H3,(H,17,18)(H4,14,15,16)/t9-/m0/s1" GIS InChIKey InChI 1.03 HIYFNBISGUASFH-VIFPVBQESA-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 GIS "SYSTEMATIC NAME" ACDLabs 10.04 "5-carbamimidamido-2-[(1S)-1-chloro-2-ethoxy-2-oxoethyl]benzoic acid" GIS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-carbamimidamido-2-[(1S)-1-chloro-2-ethoxy-2-oxo-ethyl]benzoic 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 GIS "Create component" 1999-07-08 RCSB GIS "Modify descriptor" 2011-06-04 RCSB #