data_OPP
# 
_chem_comp.id                                    OPP 
_chem_comp.name                                  1-[PYRROL-1-YL-2,5-DIONE-METHOXYMETHYL]-PYRROLE-2,5-DIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-09-06 
_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                        236.181 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OPP 
_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        1JVL 
_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 
OPP N      N      N 0 1 N N N 32.585 16.219 23.520 0.043  0.296  2.046  N      OPP 1  
OPP C1     C1     C 0 1 N N N 32.764 16.248 24.887 -0.996 -0.510 2.323  C1     OPP 2  
OPP O1     O1     O 0 1 N N N 32.995 17.279 25.545 -1.841 -0.876 1.532  O1     OPP 3  
OPP C2     C2     C 0 1 N N N 32.650 14.883 25.510 -0.932 -0.882 3.753  C2     OPP 4  
OPP C3     C3     C 0 1 N N N 32.351 13.948 24.269 0.148  -0.270 4.265  C3     OPP 5  
OPP C4     C4     C 0 1 N N N 32.345 14.914 23.110 0.771  0.491  3.160  C4     OPP 6  
OPP O4     O4     O 0 1 N N N 32.141 14.550 21.941 1.773  1.172  3.244  O4     OPP 7  
OPP C5     C5     C 0 1 N N N 32.644 17.409 22.670 0.333  0.880  0.735  C5     OPP 8  
OPP O      O      O 0 1 N N N 31.449 18.189 22.796 1.186  0.001  -0.000 O      OPP 9  
OPP "C5'"  "C5'"  C 0 1 N N N 31.513 19.369 21.971 0.336  -0.880 -0.735 "C5'"  OPP 10 
OPP "N'"   "N'"   N 0 1 N N N 30.261 20.170 22.120 0.043  -0.297 -2.046 "N'"   OPP 11 
OPP "C1'"  "C1'"  C 0 1 N N N 29.717 21.026 21.142 0.772  -0.489 -3.161 "C1'"  OPP 12 
OPP "O1'"  "O1'"  O 0 1 N N N 30.219 21.227 20.019 1.773  -1.171 -3.246 "O1'"  OPP 13 
OPP "C2'"  "C2'"  C 0 1 N N N 28.434 21.683 21.618 0.146  0.269  -4.266 "C2'"  OPP 14 
OPP "C3'"  "C3'"  C 0 1 N N N 28.239 21.094 23.088 -0.933 0.882  -3.752 "C3'"  OPP 15 
OPP "C4'"  "C4'"  C 0 1 N N N 29.431 20.189 23.265 -0.997 0.508  -2.322 "C4'"  OPP 16 
OPP "O4'"  "O4'"  O 0 1 N N N 29.636 19.540 24.308 -1.841 0.873  -1.530 "O4'"  OPP 17 
OPP H2     H2     H 0 1 N N N 32.756 14.636 26.579 -1.621 -1.522 4.284  H2     OPP 18 
OPP H3     H3     H 0 1 N N N 32.183 12.858 24.222 0.495  -0.323 5.287  H3     OPP 19 
OPP H51    1H5    H 0 1 N N N 33.555 18.016 22.876 -0.597 1.025  0.187  H51    OPP 20 
OPP H52    2H5    H 0 1 N N N 32.853 17.145 21.607 0.829  1.842  0.867  H52    OPP 21 
OPP "H5'1" "1H5'" H 0 0 N N N 32.423 19.976 22.182 0.835  -1.840 -0.867 "H5'1" OPP 22 
OPP "H5'2" "2H5'" H 0 0 N N N 31.724 19.121 20.904 -0.594 -1.028 -0.187 "H5'2" OPP 23 
OPP "H2'"  "H2'"  H 0 1 N N N 27.812 22.395 21.049 0.490  0.321  -5.288 "H2'"  OPP 24 
OPP "H3'"  "H3'"  H 0 1 N N N 27.443 21.275 23.829 -1.623 1.522  -4.282 "H3'"  OPP 25 
# 
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 
OPP N     C1     SING N N 1  
OPP N     C4     SING N N 2  
OPP N     C5     SING N N 3  
OPP C1    O1     DOUB N N 4  
OPP C1    C2     SING N N 5  
OPP C2    C3     DOUB N N 6  
OPP C2    H2     SING N N 7  
OPP C3    C4     SING N N 8  
OPP C3    H3     SING N N 9  
OPP C4    O4     DOUB N N 10 
OPP C5    O      SING N N 11 
OPP C5    H51    SING N N 12 
OPP C5    H52    SING N N 13 
OPP O     "C5'"  SING N N 14 
OPP "C5'" "N'"   SING N N 15 
OPP "C5'" "H5'1" SING N N 16 
OPP "C5'" "H5'2" SING N N 17 
OPP "N'"  "C1'"  SING N N 18 
OPP "N'"  "C4'"  SING N N 19 
OPP "C1'" "O1'"  DOUB N N 20 
OPP "C1'" "C2'"  SING N N 21 
OPP "C2'" "C3'"  DOUB N N 22 
OPP "C2'" "H2'"  SING N N 23 
OPP "C3'" "C4'"  SING N N 24 
OPP "C3'" "H3'"  SING N N 25 
OPP "C4'" "O4'"  DOUB N N 26 
# 
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 
OPP SMILES           ACDLabs              10.04 O=C1N(C(=O)C=C1)COCN2C(=O)C=CC2=O                                             
OPP InChI            InChI                1.02b InChI=1/C10H8N2O5/c13-7-1-2-8(14)11(7)5-17-6-12-9(15)3-4-10(12)16/h1-4H,5-6H2 
OPP InChIKey         InChI                1.02b UTRLJOWPWILGSB-UHFFFAOYAE                                                     
OPP SMILES_CANONICAL CACTVS               3.341 O=C1C=CC(=O)N1COCN2C(=O)C=CC2=O                                               
OPP SMILES           CACTVS               3.341 O=C1C=CC(=O)N1COCN2C(=O)C=CC2=O                                               
OPP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1=CC(=O)N(C1=O)COCN2C(=O)C=CC2=O                                             
OPP SMILES           "OpenEye OEToolkits" 1.5.0 C1=CC(=O)N(C1=O)COCN2C(=O)C=CC2=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 
OPP "SYSTEMATIC NAME" ACDLabs              10.04 "1,1'-(oxydimethanediyl)bis(1H-pyrrole-2,5-dione)"       
OPP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-[(2,5-dioxopyrrol-1-yl)methoxymethyl]pyrrole-2,5-dione 
# 
