data_PCX
# 
_chem_comp.id                                    PCX 
_chem_comp.name                                  "DEOXYGUANIDINOPROCLAVAMINIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H16 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-02-12 
_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                        228.248 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PCX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1GVG 
_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 
PCX N1   N1   N 0 1 N N N 2.755 6.403  4.847  -0.439 1.089  -0.961 N1   PCX 1  
PCX C1   C1   C 0 1 N N S 2.035 7.446  4.157  0.009  2.277  -1.687 C1   PCX 2  
PCX C2   C2   C 0 1 N N N 0.800 7.036  3.349  1.475  2.150  -2.127 C2   PCX 3  
PCX C4   C4   C 0 1 N N N 1.155 6.140  2.117  1.745  1.017  -3.130 C4   PCX 4  
PCX C5   C5   C 0 1 N N N 1.927 6.949  1.017  3.205  0.971  -3.579 C5   PCX 5  
PCX N2   N2   N 0 1 N N N 1.756 6.277  -0.294 3.423  -0.100 -4.522 N2   PCX 6  
PCX C6   C6   C 0 1 N N N 2.580 5.310  -0.774 4.614  -0.442 -5.129 C6   PCX 7  
PCX N3   N3   N 0 1 N N N 3.643 4.889  -0.072 5.716  0.310  -4.807 N3   PCX 8  
PCX N4   N4   N 0 1 N N N 2.305 4.800  -1.942 4.683  -1.438 -5.972 N4   PCX 9  
PCX C3   C3   C 0 1 N N N 1.587 8.334  5.303  -0.923 2.488  -2.868 C3   PCX 10 
PCX O1   O1   O 0 1 N N N 1.278 7.886  6.412  -1.461 1.600  -3.516 O1   PCX 11 
PCX O2   O2   O 0 1 N Y N 1.537 9.629  5.026  -1.105 3.807  -3.140 O2   PCX 12 
PCX C8   C8   C 0 1 N N N 3.955 6.214  5.467  -0.012 0.518  0.169  C8   PCX 13 
PCX C9   C9   C 0 1 N N N 3.591 4.805  5.799  -1.089 -0.571 0.023  C9   PCX 14 
PCX O4   O4   O 0 1 N N N 4.889 6.946  5.645  0.865  0.777  0.960  O4   PCX 15 
PCX C7   C7   C 0 1 N N N 2.297 5.071  5.100  -1.494 0.171  -1.266 C7   PCX 16 
PCX H1   H1   H 0 1 N N N 2.737 8.011  3.501  -0.100 3.136  -1.014 H1   PCX 17 
PCX H2C1 1H2C H 0 0 N N N 0.211 7.930  3.037  2.101  2.000  -1.239 H2C1 PCX 18 
PCX H2C2 2H2C H 0 0 N N N 0.043 6.540  4.000  1.796  3.102  -2.571 H2C2 PCX 19 
PCX H4C1 1H4C H 0 0 N N N 0.247 5.647  1.698  1.121  1.159  -4.020 H4C1 PCX 20 
PCX H4C2 2H4C H 0 0 N N N 1.721 5.230  2.425  1.466  0.052  -2.691 H4C2 PCX 21 
PCX H5C1 1H5C H 0 0 N N N 3.000 7.100  1.278  3.469  1.919  -4.059 H5C1 PCX 22 
PCX H5C2 2H5C H 0 0 N N N 1.620 8.021  0.986  3.868  0.843  -2.717 H5C2 PCX 23 
PCX H2   H2   H 0 1 N N N 0.966 6.560  -0.874 2.603  -0.654 -4.757 H2   PCX 24 
PCX H3N1 1H3N H 0 0 N N N 4.262 4.163  -0.433 5.673  1.084  -4.154 H3N1 PCX 25 
PCX H3N2 2H3N H 0 0 N N N 3.858 5.288  0.842  6.622  0.111  -5.218 H3N2 PCX 26 
PCX HA   HA   H 0 1 N N N 1.256 10.184 5.743  -1.701 4.000  -3.895 HA   PCX 27 
PCX H9C1 1H9C H 0 0 N N N 3.620 4.427  6.847  -0.687 -1.576 -0.122 H9C1 PCX 28 
PCX H9C2 2H9C H 0 0 N N N 4.245 3.950  5.509  -1.834 -0.566 0.821  H9C2 PCX 29 
PCX H7C1 1H7C H 0 0 N N N 1.957 4.417  4.263  -1.338 -0.384 -2.194 H7C1 PCX 30 
PCX H7C2 2H7C H 0 0 N N N 1.324 4.891  5.615  -2.489 0.624  -1.251 H7C2 PCX 31 
PCX HN1  HN1  H 0 1 N N N 1.484 5.226  -2.323 3.750  -1.854 -6.062 HN1  PCX 32 
# 
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 
PCX N1  C1   SING N N 1  
PCX N1  C8   SING N N 2  
PCX N1  C7   SING N N 3  
PCX C1  C2   SING N N 4  
PCX C1  C3   SING N N 5  
PCX C1  H1   SING N N 6  
PCX C2  C4   SING N N 7  
PCX C2  H2C1 SING N N 8  
PCX C2  H2C2 SING N N 9  
PCX C4  C5   SING N N 10 
PCX C4  H4C1 SING N N 11 
PCX C4  H4C2 SING N N 12 
PCX C5  N2   SING N N 13 
PCX C5  H5C1 SING N N 14 
PCX C5  H5C2 SING N N 15 
PCX N2  C6   SING N N 16 
PCX N2  H2   SING N N 17 
PCX C6  N3   SING N N 18 
PCX C6  N4   DOUB N N 19 
PCX N3  H3N1 SING N N 20 
PCX N3  H3N2 SING N N 21 
PCX C3  O1   DOUB N N 22 
PCX C3  O2   SING N N 23 
PCX O2  HA   SING N N 24 
PCX C8  C9   SING N N 25 
PCX C8  O4   DOUB N N 26 
PCX C9  C7   SING N N 27 
PCX C9  H9C1 SING N N 28 
PCX C9  H9C2 SING N N 29 
PCX C7  H7C1 SING N N 30 
PCX C7  H7C2 SING N N 31 
PCX HN1 N4   SING N N 32 
# 
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 
PCX SMILES           ACDLabs              10.04 O=C(O)C(N1C(=O)CC1)CCCNC(=[N@H])N                                                                                                
PCX InChI            InChI                1.02b InChI=1/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1/f/h10,12,15H,11H2/b10-9- 
PCX InChIKey         InChI                1.02b UYADDEKIZFRINK-ZDWVEASMDF                                                                                                        
PCX SMILES_CANONICAL CACTVS               3.341 NC(=N)NCCC[C@H](N1CCC1=O)C(O)=O                                                                                                  
PCX SMILES           CACTVS               3.341 NC(=N)NCCC[CH](N1CCC1=O)C(O)=O                                                                                                   
PCX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/N)\NCCC[C@@H](C(=O)O)N1CCC1=O                                                                                           
PCX SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)NCCCC(C(=O)O)N1CCC1=O                                                                                                   
# 
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 
PCX "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-5-carbamimidamido-2-(2-oxoazetidin-1-yl)pentanoic acid" 
PCX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-5-carbamimidamido-2-(2-oxoazetidin-1-yl)pentanoic acid" 
# 
