data_N04
# 
_chem_comp.id                                    N04 
_chem_comp.name                                  "(2R)-2-[[3-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]carbonylamino]pentanedioic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H20 N2 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-01-20 
_chem_comp.pdbx_modified_date                    2011-10-14 
_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                        484.479 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N04 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2Y66 
_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 
N04 OE2  OE2  O 0 1 N N N 0.506  27.395 120.778 -9.105 -2.633 -0.440 OE2  N04 1  
N04 CD   CD   C 0 1 N N N 1.329  27.557 121.710 -7.967 -3.040 -0.462 CD   N04 2  
N04 OE1  OE1  O 0 1 N N N 1.197  28.399 122.623 -7.692 -4.235 -1.007 OE1  N04 3  
N04 CG   CG   C 0 1 N N N 2.602  26.771 121.783 -6.857 -2.201 0.117  CG   N04 4  
N04 CB   CB   C 0 1 N N N 2.784  25.801 120.642 -7.436 -0.895 0.664  CB   N04 5  
N04 C    C    C 0 1 N N N 5.082  25.240 121.385 -6.892 1.186  1.899  C    N04 6  
N04 OXT  OXT  O 0 1 N N N 5.779  25.383 120.350 -7.766 1.061  2.910  OXT  N04 7  
N04 O    O    O 0 1 N N N 5.473  25.499 122.547 -6.574 2.283  1.507  O    N04 8  
N04 N    N    N 0 1 N N N 3.631  23.522 120.431 -5.390 0.356  0.183  N    N04 9  
N04 CAU  CAU  C 0 1 N N N 4.117  22.358 120.847 -4.108 0.655  0.473  CAU  N04 10 
N04 OBC  OBC  O 0 1 N N N 4.792  22.239 121.863 -3.714 0.592  1.621  OBC  N04 11 
N04 CAT  CAT  C 0 1 Y N N 3.789  21.192 119.963 -3.181 1.058  -0.606 CAT  N04 12 
N04 CAQ  CAQ  C 0 1 Y N N 2.519  21.128 119.402 -1.852 1.368  -0.309 CAQ  N04 13 
N04 CAS  CAS  C 0 1 Y N N 4.728  20.212 119.667 -3.629 1.125  -1.926 CAS  N04 14 
N04 CAR  CAR  C 0 1 Y N N 4.384  19.161 118.823 -2.758 1.502  -2.928 CAR  N04 15 
N04 CAP  CAP  C 0 1 Y N N 3.115  19.091 118.262 -1.444 1.813  -2.626 CAP  N04 16 
N04 CAO  CAO  C 0 1 Y N N 2.187  20.080 118.553 -0.993 1.743  -1.320 CAO  N04 17 
N04 CAN  CAN  C 0 1 N N N 0.798  20.022 117.976 0.442  2.079  -1.002 CAN  N04 18 
N04 CAA  CAA  C 0 1 Y N N -1.176 17.839 118.320 3.090  2.267  -0.496 CAA  N04 19 
N04 CAB  CAB  C 0 1 Y N N -1.690 16.585 118.600 4.440  2.407  -0.230 CAB  N04 20 
N04 CAG  CAG  C 0 1 Y N N -1.639 16.080 119.889 5.277  1.313  -0.292 CAG  N04 21 
N04 CAC  CAC  C 0 1 Y N N -0.627 18.605 119.340 2.566  1.024  -0.828 CAC  N04 22 
N04 CAE  CAE  C 0 1 Y N N -0.580 18.105 120.640 3.394  -0.082 -0.893 CAE  N04 23 
N04 CAF  CAF  C 0 1 Y N N -1.080 16.835 120.908 4.759  0.056  -0.625 CAF  N04 24 
N04 CAH  CAH  C 0 1 N N N -1.021 16.326 122.330 5.647  -1.114 -0.692 CAH  N04 25 
N04 SBG  SBG  S 0 1 N N N -1.397 13.548 121.453 7.447  0.120  1.092  SBG  N04 26 
N04 CAL  CAL  C 0 1 N N N -1.559 12.448 122.821 8.986  -0.710 1.379  CAL  N04 27 
N04 NAX  NAX  N 0 1 N N N -1.495 12.923 124.088 8.971  -1.825 0.639  NAX  N04 28 
N04 CA   CA   C 0 1 N N R 3.683  24.714 121.234 -6.309 -0.044 1.252  CA   N04 29 
N04 CAK  CAK  C 0 1 N N N -1.320 14.253 124.001 7.916  -2.096 -0.110 CAK  N04 30 
N04 CAI  CAI  C 0 1 N N N -1.235 14.847 122.645 6.836  -1.102 -0.041 CAI  N04 31 
N04 OBE  OBE  O 0 1 N N N -1.226 14.973 125.063 7.844  -3.093 -0.804 OBE  N04 32 
N04 OAY  OAY  O 0 1 N N N -0.135 19.855 119.047 1.238  0.895  -1.088 OAY  N04 33 
N04 OBH  OBH  O 0 1 N N N -1.731 11.193 122.670 9.885  -0.338 2.109  OBH  N04 34 
N04 HE1  HE1  H 0 1 N N N 0.389  28.882 122.494 -8.436 -4.734 -1.370 HE1  N04 35 
N04 HG1C HG1C H 0 0 N N N 3.442  27.480 121.765 -6.372 -2.750 0.925  HG1C N04 36 
N04 HG2C HG2C H 0 0 N N N 2.563  26.178 122.708 -6.127 -1.978 -0.660 HG2C N04 37 
N04 HB1C HB1C H 0 0 N N N 1.821  25.389 120.306 -7.921 -0.347 -0.144 HB1C N04 38 
N04 HB2C HB2C H 0 0 N N N 3.219  26.273 119.749 -8.166 -1.118 1.441  HB2C N04 39 
N04 HA   HA   H 0 1 N N N 3.319  24.439 122.235 -5.767 -0.625 1.998  HA   N04 40 
N04 HXT  HXT  H 0 1 N N N 6.637  25.714 120.589 -8.114 1.878  3.293  HXT  N04 41 
N04 H    H    H 0 1 N N N 3.213  23.571 119.524 -5.704 0.406  -0.733 H    N04 42 
N04 HAQ  HAQ  H 0 1 N N N 1.790  21.893 119.626 -1.499 1.314  0.710  HAQ  N04 43 
N04 HAS  HAS  H 0 1 N N N 5.720  20.266 120.090 -4.654 0.883  -2.163 HAS  N04 44 
N04 HAR  HAR  H 0 1 N N N 5.110  18.393 118.602 -3.103 1.555  -3.950 HAR  N04 45 
N04 HAP  HAP  H 0 1 N N N 2.854  18.274 117.606 -0.767 2.107  -3.414 HAP  N04 46 
N04 HAN1 HAN1 H 0 0 N N N 0.581  20.955 117.436 0.809  2.817  -1.714 HAN1 N04 47 
N04 HAN2 HAN2 H 0 0 N N N 0.718  19.179 117.274 0.504  2.486  0.008  HAN2 N04 48 
N04 HAA  HAA  H 0 1 N N N -1.202 18.221 117.310 2.439  3.127  -0.441 HAA  N04 49 
N04 HAB  HAB  H 0 1 N N N -2.133 15.997 117.810 4.840  3.376  0.027  HAB  N04 50 
N04 HAE  HAE  H 0 1 N N N -0.157 18.701 121.436 2.987  -1.049 -1.151 HAE  N04 51 
N04 HAG  HAG  H 0 1 N N N -2.035 15.098 120.100 6.331  1.426  -0.084 HAG  N04 52 
N04 HAH  HAH  H 0 1 N N N -0.825 17.018 123.135 5.352  -1.984 -1.261 HAH  N04 53 
N04 HAX  HAX  H 0 1 N N N -1.565 12.386 124.929 9.730  -2.430 0.651  HAX  N04 54 
# 
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 
N04 OE1 CD   SING N N 1  
N04 CD  OE2  DOUB N N 2  
N04 CD  CG   SING N N 3  
N04 CG  CB   SING N N 4  
N04 CB  CA   SING N N 5  
N04 C   OXT  SING N N 6  
N04 C   O    DOUB N N 7  
N04 C   CA   SING N N 8  
N04 N   CAU  SING N N 9  
N04 N   CA   SING N N 10 
N04 CAU OBC  DOUB N N 11 
N04 CAU CAT  SING N N 12 
N04 CAT CAQ  SING Y N 13 
N04 CAT CAS  DOUB Y N 14 
N04 CAQ CAO  DOUB Y N 15 
N04 CAS CAR  SING Y N 16 
N04 CAR CAP  DOUB Y N 17 
N04 CAP CAO  SING Y N 18 
N04 CAO CAN  SING N N 19 
N04 CAN OAY  SING N N 20 
N04 CAA CAC  DOUB Y N 21 
N04 CAA CAB  SING Y N 22 
N04 CAC CAE  SING Y N 23 
N04 CAC OAY  SING N N 24 
N04 CAE CAF  DOUB Y N 25 
N04 CAB CAG  DOUB Y N 26 
N04 CAG CAF  SING Y N 27 
N04 CAF CAH  SING N N 28 
N04 CAH CAI  DOUB N N 29 
N04 SBG CAL  SING N N 30 
N04 SBG CAI  SING N N 31 
N04 CAL NAX  SING N N 32 
N04 CAL OBH  DOUB N N 33 
N04 NAX CAK  SING N N 34 
N04 CAK OBE  DOUB N N 35 
N04 CAK CAI  SING N N 36 
N04 OE1 HE1  SING N N 37 
N04 CG  HG1C SING N N 38 
N04 CG  HG2C SING N N 39 
N04 CB  HB1C SING N N 40 
N04 CB  HB2C SING N N 41 
N04 CA  HA   SING N N 42 
N04 OXT HXT  SING N N 43 
N04 N   H    SING N N 44 
N04 CAQ HAQ  SING N N 45 
N04 CAS HAS  SING N Z 46 
N04 CAR HAR  SING N N 47 
N04 CAP HAP  SING N N 48 
N04 CAN HAN1 SING N N 49 
N04 CAN HAN2 SING N N 50 
N04 CAA HAA  SING N N 51 
N04 CAB HAB  SING N N 52 
N04 CAE HAE  SING N N 53 
N04 CAG HAG  SING N N 54 
N04 CAH HAH  SING N N 55 
N04 NAX HAX  SING N N 56 
# 
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 
N04 SMILES_CANONICAL CACTVS               3.352 "OC(=O)CC[C@@H](NC(=O)c1cccc(COc2cccc(c2)\C=C3/SC(=O)NC3=O)c1)C(O)=O" 
N04 SMILES           CACTVS               3.352 "OC(=O)CC[CH](NC(=O)c1cccc(COc2cccc(c2)C=C3SC(=O)NC3=O)c1)C(O)=O" 
N04 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(cc(c1)C(=O)N[C@H](CCC(=O)O)C(=O)O)COc2cccc(c2)\C=C/3\C(=O)NC(=O)S3" 
N04 SMILES           "OpenEye OEToolkits" 1.6.1 "c1cc(cc(c1)C(=O)NC(CCC(=O)O)C(=O)O)COc2cccc(c2)C=C3C(=O)NC(=O)S3" 
N04 InChI            InChI                1.03  
"InChI=1S/C23H20N2O8S/c26-19(27)8-7-17(22(30)31)24-20(28)15-5-1-4-14(9-15)12-33-16-6-2-3-13(10-16)11-18-21(29)25-23(32)34-18/h1-6,9-11,17H,7-8,12H2,(H,24,28)(H,26,27)(H,30,31)(H,25,29,32)/b18-11-/t17-/m1/s1" 
N04 InChIKey         InChI                1.03  LTRBYYDVMAAOIG-LVSMMTLPSA-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 
N04 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-2-[[3-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]carbonylamino]pentanedioic 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 
N04 "Create component"     2011-01-20 EBI  
N04 "Modify aromatic_flag" 2011-06-04 RCSB 
N04 "Modify descriptor"    2011-06-04 RCSB 
# 
