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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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/f/h12,14-15H,13H2 
P20 InChIKey         InChI                1.02b DDXTYELBFUMBFH-NIZISTOADH                                                                                                            
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                                                                                                     
# 
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" 
# 
