data_PX3
# 
_chem_comp.id                                    PX3 
_chem_comp.name                                  "5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H28 N2 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-11-21 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        488.532 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PX3 
_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        3ZCM 
_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 
PX3 C1   C1   C 0 1 Y N N -36.279 33.527 -19.522 -0.893 -4.886 0.428  C1   PX3 1  
PX3 C2   C2   C 0 1 Y N N -36.459 34.687 -18.839 -2.239 -4.915 0.749  C2   PX3 2  
PX3 C3   C3   C 0 1 Y N N -36.325 32.287 -18.846 -0.210 -3.688 0.412  C3   PX3 3  
PX3 C4   C4   C 0 1 Y N N -36.714 34.655 -17.472 -2.908 -3.743 1.054  C4   PX3 4  
PX3 C5   C5   C 0 1 Y N N -33.648 32.426 -12.233 -2.412 2.026  2.069  C5   PX3 5  
PX3 C6   C6   C 0 1 Y N N -33.172 29.441 -15.394 3.698  -0.113 -1.327 C6   PX3 6  
PX3 C7   C7   C 0 1 Y N N -34.952 28.658 -14.058 4.253  -0.398 0.987  C7   PX3 7  
PX3 C8   C8   C 0 1 Y N N -32.707 32.792 -11.241 -1.350 2.854  2.393  C8   PX3 8  
PX3 C9   C9   C 0 1 Y N N -32.327 29.595 -14.298 5.017  -0.332 -1.673 C9   PX3 9  
PX3 C10  C10  C 0 1 Y N N -34.148 28.816 -12.934 5.574  -0.618 0.645  C10  PX3 10 
PX3 C11  C11  C 0 1 Y N N -36.574 32.246 -17.470 -0.880 -2.502 0.719  C11  PX3 11 
PX3 C12  C12  C 0 1 Y N N -32.922 34.279 -13.655 -1.837 2.191  -0.259 C12  PX3 12 
PX3 C13  C13  C 0 1 Y N N -34.469 28.981 -15.306 3.316  -0.146 0.002  C13  PX3 13 
PX3 C14  C14  C 0 1 Y N N -36.765 33.453 -16.800 -2.237 -2.538 1.041  C14  PX3 14 
PX3 C24  C24  C 0 1 N N N -35.368 28.804 -16.530 1.877  0.093  0.377  C24  PX3 15 
PX3 C15  C15  C 0 1 Y N N -33.762 33.167 -13.430 -2.660 1.693  0.756  C15  PX3 16 
PX3 C16  C16  C 0 1 Y N N -31.934 33.892 -11.472 -0.525 3.355  1.400  C16  PX3 17 
PX3 C17  C17  C 0 1 Y N N -32.000 34.622 -12.657 -0.763 3.027  0.068  C17  PX3 18 
PX3 C18  C18  C 0 1 Y N N -32.853 29.254 -13.065 5.959  -0.586 -0.687 C18  PX3 19 
PX3 C19  C19  C 0 1 N N N -38.354 33.367 -11.905 -4.137 -1.617 -3.070 C19  PX3 20 
PX3 C20  C20  C 0 1 N N N -37.076 33.278 -12.336 -4.338 -0.805 -2.062 C20  PX3 21 
PX3 C21  C21  C 0 1 N N N -36.634 30.930 -16.814 -0.154 -1.214 0.704  C21  PX3 22 
PX3 C22  C22  C 0 1 N N N -32.924 35.088 -14.937 -2.098 1.837  -1.666 C22  PX3 23 
PX3 C23  C23  C 0 1 N N N -30.372 35.457 -11.393 1.234  4.013  0.194  C23  PX3 24 
PX3 C25  C25  C 0 1 N N N -30.721 29.577 -12.052 8.172  -1.057 0.042  C25  PX3 25 
PX3 C26  C26  C 0 1 N N N -37.076 33.491 -15.314 -2.968 -1.263 1.373  C26  PX3 26 
PX3 C27  C27  C 0 1 N N N -34.801 32.709 -14.412 -3.818 0.791  0.412  C27  PX3 27 
PX3 C28  C28  C 0 1 N N N -36.398 34.394 -13.127 -4.296 -1.331 -0.650 C28  PX3 28 
PX3 N32  N32  N 0 1 N N N -35.644 30.094 -17.139 1.157  -1.183 0.393  N32  PX3 29 
PX3 N33  N33  N 0 1 N N N -35.871 33.812 -14.425 -3.319 -0.561 0.131  N33  PX3 30 
PX3 O34  O34  O 0 1 N N N -31.784 35.566 -15.295 -1.450 0.799  -2.231 O34  PX3 31 
PX3 O35  O35  O 0 1 N N N -37.471 30.591 -15.970 -0.739 -0.183 0.972  O35  PX3 32 
PX3 O36  O36  O 0 1 N N N -33.982 35.140 -15.611 -2.898 2.480  -2.316 O36  PX3 33 
PX3 O37  O37  O 0 1 N N N -31.022 34.418 -10.624 0.566  4.174  1.459  O37  PX3 34 
PX3 O38  O38  O 0 1 N N N -31.135 35.682 -12.615 0.175  3.638  -0.707 O38  PX3 35 
PX3 O39  O39  O 0 1 N N N -32.137 29.351 -11.849 7.257  -0.802 -1.026 O39  PX3 36 
PX3 H1   H1   H 0 1 N N N -36.100 33.552 -20.587 -0.375 -5.805 0.195  H1   PX3 37 
PX3 H2   H2   H 0 1 N N N -36.404 35.633 -19.357 -2.769 -5.856 0.760  H2   PX3 38 
PX3 H3   H3   H 0 1 N N N -36.168 31.369 -19.393 0.840  -3.667 0.162  H3   PX3 39 
PX3 H4   H4   H 0 1 N N N -36.873 35.578 -16.934 -3.959 -3.772 1.302  H4   PX3 40 
PX3 H5   H5   H 0 1 N N N -34.286 31.570 -12.073 -3.047 1.636  2.851  H5   PX3 41 
PX3 H8   H8   H 0 1 N N N -32.604 32.219 -10.331 -1.164 3.109  3.425  H8   PX3 42 
PX3 H6   H6   H 0 1 N N N -32.789 29.697 -16.371 2.965  0.089  -2.093 H6   PX3 43 
PX3 H9   H9   H 0 1 N N N -31.316 29.961 -14.405 5.314  -0.306 -2.711 H9   PX3 44 
PX3 H7   H7   H 0 1 N N N -35.958 28.281 -13.951 3.953  -0.424 2.024  H7   PX3 45 
PX3 H10  H10  H 0 1 N N N -34.544 28.593 -11.954 6.306  -0.814 1.415  H10  PX3 46 
PX3 H241 H241 H 0 0 N N N -34.862 28.157 -17.262 1.830  0.548  1.367  H241 PX3 47 
PX3 H242 H242 H 0 0 N N N -36.315 28.338 -16.221 1.417  0.760  -0.352 H242 PX3 48 
PX3 H261 H261 H 0 0 N N N -37.845 34.259 -15.143 -3.877 -1.498 1.926  H261 PX3 49 
PX3 H262 H262 H 0 0 N N N -37.469 32.507 -15.019 -2.328 -0.625 1.982  H262 PX3 50 
PX3 H32  H32  H 0 1 N N N -35.032 30.385 -17.874 1.625  -2.006 0.179  H32  PX3 51 
PX3 H271 H271 H 0 0 N N N -34.359 32.591 -15.412 -4.512 0.755  1.253  H271 PX3 52 
PX3 H272 H272 H 0 0 N N N -35.239 31.753 -14.090 -4.333 1.179  -0.467 H272 PX3 53 
PX3 H191 H191 H 0 0 N N N -38.935 34.252 -12.117 -3.941 -2.663 -2.890 H191 PX3 54 
PX3 H192 H192 H 0 0 N N N -38.794 32.553 -11.348 -4.167 -1.239 -4.082 H192 PX3 55 
PX3 H20  H20  H 0 1 N N N -36.513 32.384 -12.112 -4.534 0.242  -2.242 H20  PX3 56 
PX3 H281 H281 H 0 0 N N N -37.126 35.189 -13.345 -5.282 -1.233 -0.197 H281 PX3 57 
PX3 H282 H282 H 0 0 N N N -35.565 34.810 -12.542 -4.005 -2.382 -0.663 H282 PX3 58 
PX3 H34  H34  H 0 1 N N N -31.864 35.967 -16.152 -1.655 0.605  -3.156 H34  PX3 59 
PX3 H231 H231 H 0 0 N N N -30.335 36.385 -10.804 1.691  4.952  -0.121 H231 PX3 60 
PX3 H232 H232 H 0 0 N N N -29.349 35.143 -11.648 1.983  3.223  0.254  H232 PX3 61 
PX3 H251 H251 H 0 0 N N N -30.216 29.644 -11.077 8.185  -0.204 0.721  H251 PX3 62 
PX3 H252 H252 H 0 0 N N N -30.296 28.742 -12.628 7.859  -1.949 0.584  H252 PX3 63 
PX3 H253 H253 H 0 0 N N N -30.575 30.517 -12.605 9.172  -1.212 -0.365 H253 PX3 64 
# 
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 
PX3 C1  C2   SING Y N 1  
PX3 C1  C3   DOUB Y N 2  
PX3 C2  C4   DOUB Y N 3  
PX3 C3  C11  SING Y N 4  
PX3 C4  C14  SING Y N 5  
PX3 C5  C8   SING Y N 6  
PX3 C5  C15  DOUB Y N 7  
PX3 C6  C9   SING Y N 8  
PX3 C6  C13  DOUB Y N 9  
PX3 C7  C10  DOUB Y N 10 
PX3 C7  C13  SING Y N 11 
PX3 C8  C16  DOUB Y N 12 
PX3 C9  C18  DOUB Y N 13 
PX3 C10 C18  SING Y N 14 
PX3 C11 C14  DOUB Y N 15 
PX3 C11 C21  SING N N 16 
PX3 C12 C15  SING Y N 17 
PX3 C12 C17  DOUB Y N 18 
PX3 C12 C22  SING N N 19 
PX3 C13 C24  SING N N 20 
PX3 C14 C26  SING N N 21 
PX3 C24 N32  SING N N 22 
PX3 C15 C27  SING N N 23 
PX3 C16 C17  SING Y N 24 
PX3 C16 O37  SING N N 25 
PX3 C17 O38  SING N N 26 
PX3 C18 O39  SING N N 27 
PX3 C19 C20  DOUB N N 28 
PX3 C20 C28  SING N N 29 
PX3 C21 N32  SING N N 30 
PX3 C21 O35  DOUB N N 31 
PX3 C22 O34  SING N N 32 
PX3 C22 O36  DOUB N N 33 
PX3 C23 O37  SING N N 34 
PX3 C23 O38  SING N N 35 
PX3 C25 O39  SING N N 36 
PX3 C26 N33  SING N N 37 
PX3 C27 N33  SING N N 38 
PX3 C28 N33  SING N N 39 
PX3 C1  H1   SING N N 40 
PX3 C2  H2   SING N N 41 
PX3 C3  H3   SING N N 42 
PX3 C4  H4   SING N N 43 
PX3 C5  H5   SING N N 44 
PX3 C8  H8   SING N N 45 
PX3 C6  H6   SING N N 46 
PX3 C9  H9   SING N N 47 
PX3 C7  H7   SING N N 48 
PX3 C10 H10  SING N N 49 
PX3 C24 H241 SING N N 50 
PX3 C24 H242 SING N N 51 
PX3 C26 H261 SING N N 52 
PX3 C26 H262 SING N N 53 
PX3 N32 H32  SING N N 54 
PX3 C27 H271 SING N N 55 
PX3 C27 H272 SING N N 56 
PX3 C19 H191 SING N N 57 
PX3 C19 H192 SING N N 58 
PX3 C20 H20  SING N N 59 
PX3 C28 H281 SING N N 60 
PX3 C28 H282 SING N N 61 
PX3 O34 H34  SING N N 62 
PX3 C23 H231 SING N N 63 
PX3 C23 H232 SING N N 64 
PX3 C25 H251 SING N N 65 
PX3 C25 H252 SING N N 66 
PX3 C25 H253 SING N N 67 
# 
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 
PX3 SMILES           ACDLabs              12.01 "O=C(NCc1ccc(OC)cc1)c2ccccc2CN(C/C=C)Cc3ccc4OCOc4c3C(=O)O"                                                                                                                    
PX3 InChI            InChI                1.03  "InChI=1S/C28H28N2O6/c1-3-14-30(17-21-10-13-24-26(36-18-35-24)25(21)28(32)33)16-20-6-4-5-7-23(20)27(31)29-15-19-8-11-22(34-2)12-9-19/h3-13H,1,14-18H2,2H3,(H,29,31)(H,32,33)" 
PX3 InChIKey         InChI                1.03  WRLIFDLBMCTVHJ-UHFFFAOYSA-N                                                                                                                                                   
PX3 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(CNC(=O)c2ccccc2CN(CC=C)Cc3ccc4OCOc4c3C(O)=O)cc1"                                                                                                                     
PX3 SMILES           CACTVS               3.385 "COc1ccc(CNC(=O)c2ccccc2CN(CC=C)Cc3ccc4OCOc4c3C(O)=O)cc1"                                                                                                                     
PX3 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)CNC(=O)c2ccccc2CN(CC=C)Cc3ccc4c(c3C(=O)O)OCO4"                                                                                                                   
PX3 SMILES           "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)CNC(=O)c2ccccc2CN(CC=C)Cc3ccc4c(c3C(=O)O)OCO4"                                                                                                                   
# 
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 
PX3 "SYSTEMATIC NAME" ACDLabs              12.01 "5-{[{2-[(4-methoxybenzyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid"          
PX3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic 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 
PX3 "Create component"  2012-11-21 EBI  
PX3 "Initial release"   2012-11-30 RCSB 
PX3 "Modify descriptor" 2014-09-05 RCSB 
# 
