data_L98 # _chem_comp.id L98 _chem_comp.name "(2R)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-SULFANYLPROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-04-28 _chem_comp.pdbx_modified_date 2020-06-17 _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 239.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L98 _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 1ZG8 _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 L98 S S S 0 1 N N N 34.725 12.112 60.240 -3.592 -1.705 0.638 S L98 1 L98 C1 C1 C 0 1 N N N 35.683 11.546 58.865 -2.162 -0.677 1.073 C1 L98 2 L98 C2 C2 C 0 1 N N R 37.153 11.520 59.244 -1.438 -0.244 -0.203 C2 L98 3 L98 C3 C3 C 0 1 Y N N 38.018 11.287 58.046 -0.183 0.507 0.161 C3 L98 4 L98 C4 C4 C 0 1 Y N N 38.775 10.098 57.866 1.047 0.039 -0.258 C4 L98 5 L98 C5 C5 C 0 1 Y N N 39.598 9.899 56.717 2.203 0.728 0.084 C5 L98 6 L98 C6 C6 C 0 1 Y N N 38.099 12.289 57.054 -0.265 1.667 0.909 C6 L98 7 L98 C7 C7 C 0 1 Y N N 38.911 12.094 55.911 0.884 2.358 1.246 C7 L98 8 L98 C8 C8 C 0 1 Y N N 39.655 10.911 55.745 2.118 1.892 0.836 C8 L98 9 L98 N9 N9 N 0 1 N N N 40.309 8.782 56.509 3.451 0.253 -0.334 N9 L98 10 L98 C10 C10 C 0 1 N N N 41.027 8.093 57.397 3.721 -1.096 -0.299 C10 L98 11 L98 N11 N11 N 0 1 N N N 41.620 6.984 56.945 4.839 -1.550 -0.792 N11 L98 12 L98 N12 N12 N 0 1 N N N 41.127 8.453 58.665 2.812 -1.965 0.258 N12 L98 13 L98 C13 C13 C 0 1 N N N 37.376 10.510 60.315 -2.341 0.650 -1.014 C13 L98 14 L98 O14 O14 O 0 1 N N N 37.134 9.290 60.159 -2.000 1.781 -1.269 O14 L98 15 L98 O15 O15 O 0 1 N N N 37.803 10.890 61.450 -3.524 0.191 -1.452 O15 L98 16 L98 HS HS H 0 1 N N N 33.805 12.128 60.002 -4.072 -1.970 1.867 HS L98 17 L98 H11A 1H1 H 0 0 N N N 35.329 10.559 58.484 -1.480 -1.250 1.701 H11A L98 18 L98 H12 2H1 H 0 1 N N N 35.496 12.149 57.945 -2.501 0.206 1.616 H12 L98 19 L98 H2 H2 H 0 1 N N N 37.446 12.517 59.648 -1.178 -1.125 -0.790 H2 L98 20 L98 H4 H4 H 0 1 N N N 38.722 9.310 58.636 1.110 -0.867 -0.842 H4 L98 21 L98 H6 H6 H 0 1 N N N 37.527 13.224 57.172 -1.229 2.033 1.232 H6 L98 22 L98 H7 H7 H 0 1 N N N 38.964 12.877 55.136 0.817 3.264 1.831 H7 L98 23 L98 H8 H8 H 0 1 N N N 40.285 10.776 54.849 3.015 2.433 1.099 H8 L98 24 L98 HN9 HN9 H 0 1 N N N 40.947 8.997 55.743 4.125 0.875 -0.649 HN9 L98 25 L98 H11 H11 H 0 1 N N N 41.113 6.168 57.290 5.444 -0.949 -1.256 H11 L98 26 L98 H121 1H12 H 0 0 N N N 41.676 7.926 59.344 3.003 -2.916 0.283 H121 L98 27 L98 H122 2H12 H 0 0 N N N 40.180 8.539 59.035 1.982 -1.627 0.628 H122 L98 28 L98 H15 H15 H 0 1 N N N 37.945 10.245 62.133 -4.103 0.764 -1.972 H15 L98 29 # # 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 L98 S C1 SING N N 1 L98 S HS SING N N 2 L98 C1 C2 SING N N 3 L98 C1 H11A SING N N 4 L98 C1 H12 SING N N 5 L98 C2 C3 SING N N 6 L98 C2 C13 SING N N 7 L98 C2 H2 SING N N 8 L98 C3 C4 DOUB Y N 9 L98 C3 C6 SING Y N 10 L98 C4 C5 SING Y N 11 L98 C4 H4 SING N N 12 L98 C5 C8 DOUB Y N 13 L98 C5 N9 SING N N 14 L98 C6 C7 DOUB Y N 15 L98 C6 H6 SING N N 16 L98 C7 C8 SING Y N 17 L98 C7 H7 SING N N 18 L98 C8 H8 SING N N 19 L98 N9 C10 SING N N 20 L98 N9 HN9 SING N N 21 L98 C10 N11 DOUB N N 22 L98 C10 N12 SING N N 23 L98 N11 H11 SING N N 24 L98 N12 H121 SING N N 25 L98 N12 H122 SING N N 26 L98 C13 O14 DOUB N N 27 L98 C13 O15 SING N N 28 L98 O15 H15 SING N N 29 # # 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 L98 SMILES ACDLabs 10.04 "O=C(O)C(c1cc(NC(=[N@H])N)ccc1)CS" L98 SMILES_CANONICAL CACTVS 3.341 "NC(=N)Nc1cccc(c1)[C@@H](CS)C(O)=O" L98 SMILES CACTVS 3.341 "NC(=N)Nc1cccc(c1)[CH](CS)C(O)=O" L98 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)NC(=N)N)[C@@H](CS)C(=O)O" L98 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)NC(=N)N)C(CS)C(=O)O" L98 InChI InChI 1.03 "InChI=1S/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)/t8-/m1/s1" L98 InChIKey InChI 1.03 YHBCRXAIIVZWEW-MRVPVSSYSA-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 L98 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-(3-carbamimidamidophenyl)-3-sulfanylpropanoic acid" L98 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-(3-carbamimidamidophenyl)-3-sulfanyl-propanoic 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 L98 "Create component" 2005-04-28 RCSB L98 "Modify descriptor" 2011-06-04 RCSB L98 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id L98 _pdbx_chem_comp_synonyms.name "2-(3-GUANIDINOPHENYL)-3-MERCAPTOPROPANOIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##