data_P20 # _chem_comp.id P20 _chem_comp.name "2-(5-{[AMINO(IMINO)METHYL]AMINO}-2-CHLOROPHENYL)-3-SULFANYLPROPANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 Cl N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-04-27 _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 273.739 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P20 _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 1ZG7 _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 P20 S S S 0 1 N N N -0.651 44.199 134.614 -3.708 1.305 1.447 S P20 1 P20 C1 C1 C 0 1 N N N 0.940 43.392 134.769 -1.948 0.918 1.244 C1 P20 2 P20 C2 C2 C 0 1 N N R 1.481 43.495 136.217 -1.758 0.041 0.005 C2 P20 3 P20 C3 C3 C 0 1 Y N N 2.914 43.083 136.308 -0.315 -0.382 -0.095 C3 P20 4 P20 C4 C4 C 0 1 Y N N 3.272 41.834 136.820 0.678 0.573 -0.201 C4 P20 5 P20 C5 C5 C 0 1 Y N N 4.623 41.410 136.928 2.007 0.182 -0.299 C5 P20 6 P20 C6 C6 C 0 1 Y N N 3.962 43.949 135.883 0.015 -1.725 -0.076 C6 P20 7 P20 C7 C7 C 0 1 Y N N 5.322 43.546 135.976 1.339 -2.117 -0.168 C7 P20 8 P20 C8 C8 C 0 1 Y N N 5.656 42.281 136.497 2.335 -1.167 -0.280 C8 P20 9 P20 N9 N9 N 0 1 N N N 4.960 40.211 137.433 3.014 1.147 -0.412 N9 P20 10 P20 C10 C10 C 0 1 N N N 4.584 39.714 138.624 4.194 0.994 0.280 C10 P20 11 P20 N11 N11 N 0 1 N N N 5.016 38.488 138.898 5.175 1.831 0.090 N11 P20 12 P20 N12 N12 N 0 1 N N N 3.809 40.398 139.499 4.338 -0.042 1.173 N12 P20 13 P20 C13 C13 C 0 1 N N N 0.622 42.693 137.152 -2.139 0.822 -1.226 C13 P20 14 P20 O14 O14 O 0 1 N N N 0.352 41.490 136.946 -1.323 1.015 -2.096 O14 P20 15 P20 O15 O15 O 0 1 N N N 0.115 43.227 138.166 -3.386 1.302 -1.357 O15 P20 16 P20 CL16 CL16 CL 0 0 N N N 3.665 45.503 135.252 -1.235 -2.922 0.065 CL16 P20 17 P20 HS HS H 0 1 N N N -0.982 44.135 133.726 -3.655 2.060 2.559 HS P20 18 P20 H11A 1H1 H 0 0 N N N 0.898 42.333 134.421 -1.589 0.385 2.125 H11A P20 19 P20 H12 2H1 H 0 1 N N N 1.673 43.786 134.028 -1.384 1.843 1.124 H12 P20 20 P20 H2 H2 H 0 1 N N N 1.434 44.565 136.523 -2.391 -0.843 0.085 H2 P20 21 P20 H4 H4 H 0 1 N N N 2.462 41.161 137.149 0.420 1.621 -0.216 H4 P20 22 P20 H7 H7 H 0 1 N N N 6.126 44.221 135.640 1.593 -3.167 -0.153 H7 P20 23 P20 H8 H8 H 0 1 N N N 6.713 41.976 136.566 3.368 -1.473 -0.352 H8 P20 24 P20 HN9 HN9 H 0 1 N N N 5.979 40.169 137.414 2.881 1.924 -0.978 HN9 P20 25 P20 H11 H11 H 0 1 N N N 4.366 37.730 138.687 5.104 2.513 -0.597 H11 P20 26 P20 H121 1H12 H 0 0 N N N 3.523 40.020 140.402 5.170 -0.150 1.660 H121 P20 27 P20 H122 2H12 H 0 0 N N N 2.961 40.675 139.003 3.607 -0.663 1.317 H122 P20 28 P20 H15 H15 H 0 1 N N N -0.428 42.719 138.757 -3.630 1.804 -2.147 H15 P20 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 P20 S C1 SING N N 1 P20 S HS SING N N 2 P20 C1 C2 SING N N 3 P20 C1 H11A SING N N 4 P20 C1 H12 SING N N 5 P20 C2 C3 SING N N 6 P20 C2 C13 SING N N 7 P20 C2 H2 SING N N 8 P20 C3 C4 DOUB Y N 9 P20 C3 C6 SING Y N 10 P20 C4 C5 SING Y N 11 P20 C4 H4 SING N N 12 P20 C5 C8 DOUB Y N 13 P20 C5 N9 SING N N 14 P20 C6 C7 DOUB Y N 15 P20 C6 CL16 SING N N 16 P20 C7 C8 SING Y N 17 P20 C7 H7 SING N N 18 P20 C8 H8 SING N N 19 P20 N9 C10 SING N N 20 P20 N9 HN9 SING N N 21 P20 C10 N11 DOUB N N 22 P20 C10 N12 SING N N 23 P20 N11 H11 SING N N 24 P20 N12 H121 SING N N 25 P20 N12 H122 SING N N 26 P20 C13 O14 DOUB N N 27 P20 C13 O15 SING N N 28 P20 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 P20 SMILES ACDLabs 10.04 "Clc1ccc(cc1C(C(=O)O)CS)NC(=[N@H])N" P20 SMILES_CANONICAL CACTVS 3.341 "NC(=N)Nc1ccc(Cl)c(c1)[C@@H](CS)C(O)=O" P20 SMILES CACTVS 3.341 "NC(=N)Nc1ccc(Cl)c(c1)[CH](CS)C(O)=O" P20 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1NC(=N)N)[C@@H](CS)C(=O)O)Cl" P20 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1NC(=N)N)C(CS)C(=O)O)Cl" P20 InChI InChI 1.03 "InChI=1S/C10H12ClN3O2S/c11-8-2-1-5(14-10(12)13)3-6(8)7(4-17)9(15)16/h1-3,7,17H,4H2,(H,15,16)(H4,12,13,14)/t7-/m1/s1" P20 InChIKey InChI 1.03 DDXTYELBFUMBFH-SSDOTTSWSA-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 P20 "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-2-(5-carbamimidamido-2-chlorophenyl)-3-sulfanylpropanoic acid" P20 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-(5-carbamimidamido-2-chloro-phenyl)-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 P20 "Create component" 2005-04-27 RCSB P20 "Modify descriptor" 2011-06-04 RCSB #