data_PCO
# 
_chem_comp.id                                    PCO 
_chem_comp.name                                  2,4-DIHYDROXY-N-[2-(2-MERCAPTO-VINYLCARBAMOYL)-ETHYL]-3,3-DIMETHYL-BUTYRAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H20 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         PANTOTHENOYLAMINOETHENETHIOL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-10-01 
_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                        276.353 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PCO 
_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        1MVN 
_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 
PCO C23  C23  C 0 1 N N N 68.795 15.715 -16.604 0.676  -0.547 -4.964 C23  PCO 1  
PCO N19  N19  N 0 1 N N N 67.650 15.198 -16.111 0.104  -0.036 -3.792 N19  PCO 2  
PCO C17  C17  C 0 1 N N N 67.351 13.883 -16.031 0.724  -0.211 -2.608 C17  PCO 3  
PCO C16  C16  C 0 1 N N N 65.973 13.544 -15.445 0.108  0.339  -1.347 C16  PCO 4  
PCO C15  C15  C 0 1 N N N 65.838 12.190 -14.717 1.005  0.005  -0.154 C15  PCO 5  
PCO N14  N14  N 0 1 N N N 66.415 11.085 -15.469 0.407  0.539  1.071  N14  PCO 6  
PCO C12  C12  C 0 1 N N N 65.699 10.022 -15.886 1.026  0.365  2.255  C12  PCO 7  
PCO C10  C10  C 0 1 N N R 66.458 8.944  -16.678 0.454  0.985  3.504  C10  PCO 8  
PCO C7   C7   C 0 1 N N N 66.061 8.879  -18.224 -0.832 0.255  3.893  C7   PCO 9  
PCO C6   C6   C 0 1 N N N 66.897 7.771  -18.993 -0.553 -1.244 4.009  C6   PCO 10 
PCO O5   O5   O 0 1 N N N 66.749 6.455  -18.422 -1.755 -1.926 4.372  O5   PCO 11 
PCO C8   C8   C 0 1 N N N 64.535 8.551  -18.372 -1.898 0.493  2.821  C8   PCO 12 
PCO C9   C9   C 0 1 N N N 66.320 10.250 -18.941 -1.334 0.786  5.237  C9   PCO 13 
PCO O11  O11  O 0 1 N N N 67.878 9.220  -16.547 1.402  0.878  4.567  O11  PCO 14 
PCO O13  O13  O 0 1 N N N 64.499 9.901  -15.663 2.044  -0.291 2.316  O13  PCO 15 
PCO O18  O18  O 0 1 N N N 68.123 12.972 -16.401 1.777  -0.811 -2.557 O18  PCO 16 
PCO C24  C24  C 0 1 N N N 69.057 17.032 -16.625 0.067  -0.375 -6.129 C24  PCO 17 
PCO S25  S25  S 0 1 N N N 67.965 18.316 -15.978 -1.462 0.496  -6.203 S25  PCO 18 
PCO HC23 HC23 H 0 0 N N N 69.554 15.026 -17.010 1.614  -1.081 -4.918 HC23 PCO 19 
PCO HN19 HN19 H 0 0 N N N 66.950 15.857 -15.769 -0.737 0.443  -3.833 HN19 PCO 20 
PCO H161 1H16 H 0 0 N N N 65.643 14.365 -14.767 -0.875 -0.107 -1.198 H161 PCO 21 
PCO H162 2H16 H 0 0 N N N 65.199 13.615 -16.245 0.007  1.420  -1.434 H162 PCO 22 
PCO H151 1H15 H 0 0 N N N 66.270 12.243 -13.690 1.988  0.451  -0.302 H151 PCO 23 
PCO H152 2H15 H 0 0 N N N 64.774 11.982 -14.454 1.106  -1.076 -0.067 H152 PCO 24 
PCO HN14 HN14 H 0 0 N N N 67.401 11.052 -15.724 -0.435 1.019  1.030  HN14 PCO 25 
PCO HC10 HC10 H 0 0 N N N 66.182 7.950  -16.254 0.233  2.037  3.319  HC10 PCO 26 
PCO HC61 1HC6 H 0 0 N N N 66.644 7.764  -20.078 -0.195 -1.622 3.052  HC61 PCO 27 
PCO HC62 2HC6 H 0 0 N N N 67.972 8.057  -19.057 0.206  -1.413 4.773  HC62 PCO 28 
PCO HO5  HO5  H 0 1 N N N 67.249 5.791  -18.882 -1.535 -2.865 4.435  HO5  PCO 29 
PCO HC81 1HC8 H 0 0 N N N 64.257 8.505  -19.451 -1.595 0.007  1.893  HC81 PCO 30 
PCO HC82 2HC8 H 0 0 N N N 64.253 7.619  -17.828 -2.849 0.079  3.155  HC82 PCO 31 
PCO HC83 3HC8 H 0 0 N N N 63.896 9.268  -17.806 -2.008 1.564  2.650  HC83 PCO 32 
PCO HC91 1HC9 H 0 0 N N N 66.042 10.204 -20.020 -0.549 0.678  5.986  HC91 PCO 33 
PCO HC92 2HC9 H 0 0 N N N 65.799 11.087 -18.420 -1.597 1.839  5.136  HC92 PCO 34 
PCO HC93 3HC9 H 0 0 N N N 67.373 10.589 -18.803 -2.212 0.220  5.547  HC93 PCO 35 
PCO HO11 HO11 H 0 0 N N N 68.346 8.554  -17.036 1.569  -0.065 4.698  HO11 PCO 36 
PCO HC24 HC24 H 0 0 N N N 70.045 17.056 -17.112 0.508  -0.769 -7.032 HC24 PCO 37 
PCO HS25 HS25 H 0 0 N N N 68.150 19.247 -15.992 -1.703 0.432  -7.525 HS25 PCO 38 
# 
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 
PCO C23 N19  SING N N 1  
PCO C23 C24  DOUB N Z 2  
PCO C23 HC23 SING N N 3  
PCO N19 C17  SING N N 4  
PCO N19 HN19 SING N N 5  
PCO C17 C16  SING N N 6  
PCO C17 O18  DOUB N N 7  
PCO C16 C15  SING N N 8  
PCO C16 H161 SING N N 9  
PCO C16 H162 SING N N 10 
PCO C15 N14  SING N N 11 
PCO C15 H151 SING N N 12 
PCO C15 H152 SING N N 13 
PCO N14 C12  SING N N 14 
PCO N14 HN14 SING N N 15 
PCO C12 C10  SING N N 16 
PCO C12 O13  DOUB N N 17 
PCO C10 C7   SING N N 18 
PCO C10 O11  SING N N 19 
PCO C10 HC10 SING N N 20 
PCO C7  C6   SING N N 21 
PCO C7  C8   SING N N 22 
PCO C7  C9   SING N N 23 
PCO C6  O5   SING N N 24 
PCO C6  HC61 SING N N 25 
PCO C6  HC62 SING N N 26 
PCO O5  HO5  SING N N 27 
PCO C8  HC81 SING N N 28 
PCO C8  HC82 SING N N 29 
PCO C8  HC83 SING N N 30 
PCO C9  HC91 SING N N 31 
PCO C9  HC92 SING N N 32 
PCO C9  HC93 SING N N 33 
PCO O11 HO11 SING N N 34 
PCO C24 S25  SING N N 35 
PCO C24 HC24 SING N N 36 
PCO S25 HS25 SING N N 37 
# 
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 
PCO SMILES           ACDLabs              10.04 O=C(N\C=C/S)CCNC(=O)C(O)C(C)(C)CO                                                                                                             
PCO InChI            InChI                1.02b InChI=1/C11H20N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h5-6,9,14,16,18H,3-4,7H2,1-2H3,(H,12,15)(H,13,17)/b6-5-/t9-/m0/s1/f/h12-13H 
PCO InChIKey         InChI                1.02b GVPONLWGQFZYSV-DHBHKASCDP                                                                                                                     
PCO SMILES_CANONICAL CACTVS               3.341 CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N\C=C/S                                                                                                        
PCO SMILES           CACTVS               3.341 CC(C)(CO)[CH](O)C(=O)NCCC(=O)NC=CS                                                                                                            
PCO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(CO)[C@H](C(=O)NCCC(=O)N\C=C/S)O                                                                                                         
PCO SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(CO)C(C(=O)NCCC(=O)NC=CS)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 
PCO "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-2,4-dihydroxy-3,3-dimethyl-N-(3-oxo-3-{[(Z)-2-sulfanylethenyl]amino}propyl)butanamide 
PCO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-[[(Z)-2-sulfanylethenyl]amino]propyl]butanamide 
# 
