data_O2W # _chem_comp.id O2W _chem_comp.name "methyl ({[(3aR,4R,7R,7aR)-2-(4-aminophenyl)-1,3-dioxooctahydro-4H-4,7-ethanoisoindol-4-yl]carbamoyl}oxy)acetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H23 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-28 _chem_comp.pdbx_modified_date 2011-07-15 _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 401.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O2W _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 3O2W _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 O2W CAA CAA C 0 1 N N N 77.204 -0.559 -22.696 -7.901 2.642 0.042 CAA O2W 1 O2W NAB NAB N 0 1 N N N 67.877 1.977 -15.804 6.030 3.935 -0.681 NAB O2W 2 O2W OAC OAC O 0 1 N N N 75.820 -0.158 -25.036 -5.526 2.087 0.993 OAC O2W 3 O2W OAD OAD O 0 1 N N N 70.902 -1.335 -24.191 -2.926 -1.249 -1.041 OAD O2W 4 O2W OAE OAE O 0 1 N N N 66.306 -2.883 -19.608 3.973 -1.948 -0.065 OAE O2W 5 O2W OAF OAF O 0 1 N N N 69.922 -0.478 -20.918 0.799 1.008 1.142 OAF O2W 6 O2W CAG CAG C 0 1 N N N 68.926 -4.927 -20.530 0.970 -2.253 -1.643 CAG O2W 7 O2W CAH CAH C 0 1 N N N 70.217 -4.130 -20.852 -0.109 -1.252 -1.230 CAH O2W 8 O2W CAI CAI C 0 1 Y N N 66.890 1.009 -17.690 4.019 2.688 -1.161 CAI O2W 9 O2W CAJ CAJ C 0 1 Y N N 69.107 0.331 -16.997 5.424 2.035 0.680 CAJ O2W 10 O2W CAK CAK C 0 1 Y N N 66.973 0.112 -18.744 3.159 1.646 -0.873 CAK O2W 11 O2W CAL CAL C 0 1 Y N N 69.186 -0.579 -18.050 4.566 0.991 0.963 CAL O2W 12 O2W CAM CAM C 0 1 N N N 68.374 -5.003 -22.986 -0.039 -3.964 -0.128 CAM O2W 13 O2W CAN CAN C 0 1 N N N 73.599 -0.412 -24.188 -4.911 0.385 -0.516 CAN O2W 14 O2W CAO CAO C 0 1 N N N 69.721 -4.275 -23.307 -1.117 -2.962 0.288 CAO O2W 15 O2W NAP NAP N 0 1 N N N 71.322 -2.587 -22.349 -1.587 -0.582 0.600 NAP O2W 16 O2W OAQ OAQ O 0 1 N N N 75.773 -0.861 -22.867 -7.048 1.622 -0.541 OAQ O2W 17 O2W OAR OAR O 0 1 N N N 72.934 -1.197 -23.151 -3.692 0.368 0.273 OAR O2W 18 O2W CAS CAS C 0 1 N N N 75.151 -0.467 -24.049 -5.851 1.427 0.034 CAS O2W 19 O2W CAT CAT C 0 1 N N N 71.655 -1.696 -23.285 -2.742 -0.515 -0.090 CAT O2W 20 O2W CAU CAU C 0 1 N N N 67.248 -2.493 -20.288 2.898 -1.549 0.330 CAU O2W 21 O2W CAV CAV C 0 1 N N N 69.022 -1.322 -20.949 1.311 -0.070 0.935 CAV O2W 22 O2W CAW CAW C 0 1 Y N N 67.962 1.119 -16.813 5.155 2.884 -0.387 CAW O2W 23 O2W CAX CAX C 0 1 Y N N 68.098 -0.698 -18.916 3.431 0.795 0.189 CAX O2W 24 O2W CAY CAY C 0 1 N N N 67.853 -4.611 -21.591 1.245 -3.214 -0.485 CAY O2W 25 O2W CAZ CAZ C 0 1 N N R 67.576 -3.106 -21.646 1.731 -2.425 0.731 CAZ O2W 26 O2W CBA CBA C 0 1 N N R 68.835 -2.325 -22.082 0.645 -1.413 1.147 CBA O2W 27 O2W NBB NBB N 0 1 N N N 68.116 -1.507 -19.979 2.556 -0.263 0.481 NBB O2W 28 O2W CBC CBC C 0 1 N N N 70.044 -3.302 -22.167 -0.553 -1.542 0.205 CBC O2W 29 O2W HAA HAA H 0 1 N N N 77.544 -0.932 -21.718 -8.835 2.697 -0.516 HAA O2W 30 O2W HAAA HAAA H 0 0 N N N 77.780 -1.049 -23.495 -8.113 2.388 1.081 HAAA O2W 31 O2W HAAB HAAB H 0 0 N N N 77.358 0.529 -22.747 -7.395 3.607 -0.001 HAAB O2W 32 O2W HNAB HNAB H 0 0 N N N 68.719 1.943 -15.265 5.842 4.527 -1.426 HNAB O2W 33 O2W HNAA HNAA H 0 0 N N N 67.748 2.901 -16.163 6.823 4.071 -0.140 HNAA O2W 34 O2W HAG HAG H 0 1 N N N 68.555 -4.639 -19.535 0.629 -2.818 -2.511 HAG O2W 35 O2W HAGA HAGA H 0 0 N N N 69.147 -6.005 -20.541 1.886 -1.717 -1.896 HAGA O2W 36 O2W HAH HAH H 0 1 N N N 70.431 -3.442 -20.021 0.292 -0.240 -1.288 HAH O2W 37 O2W HAHA HAHA H 0 0 N N N 71.052 -4.835 -20.979 -0.965 -1.342 -1.900 HAHA O2W 38 O2W HAI HAI H 0 1 N N N 66.005 1.613 -17.553 3.810 3.347 -1.990 HAI O2W 39 O2W HAJ HAJ H 0 1 N N N 69.938 0.430 -16.314 6.307 2.187 1.282 HAJ O2W 40 O2W HAK HAK H 0 1 N N N 66.154 0.038 -19.444 2.276 1.494 -1.475 HAK O2W 41 O2W HAL HAL H 0 1 N N N 70.072 -1.180 -18.193 4.775 0.331 1.792 HAL O2W 42 O2W HAM HAM H 0 1 N N N 67.625 -4.718 -23.740 0.158 -4.649 0.697 HAM O2W 43 O2W HAMA HAMA H 0 0 N N N 68.540 -6.090 -23.013 -0.383 -4.529 -0.994 HAMA O2W 44 O2W HAN HAN H 0 1 N N N 73.274 0.635 -24.101 -4.670 0.624 -1.552 HAN O2W 45 O2W HANA HANA H 0 0 N N N 73.318 -0.817 -25.172 -5.388 -0.594 -0.471 HANA O2W 46 O2W HAO HAO H 0 1 N N N 70.529 -5.016 -23.401 -1.974 -3.051 -0.380 HAO O2W 47 O2W HAOA HAOA H 0 0 N N N 69.625 -3.720 -24.252 -1.431 -3.169 1.311 HAOA O2W 48 O2W HNAP HNAP H 0 0 N N N 72.035 -2.799 -21.681 -1.440 0.004 1.359 HNAP O2W 49 O2W HAY HAY H 0 1 N N N 66.944 -5.168 -21.321 2.013 -3.929 -0.782 HAY O2W 50 O2W HAZ HAZ H 0 1 N N N 66.729 -3.024 -22.344 2.001 -3.091 1.550 HAZ O2W 51 O2W HBA HBA H 0 1 N N N 68.750 -1.843 -23.067 0.356 -1.549 2.189 HBA O2W 52 # 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 O2W OAQ CAA SING N N 1 O2W CAA HAA SING N N 2 O2W CAA HAAA SING N N 3 O2W CAA HAAB SING N N 4 O2W CAW NAB SING N N 5 O2W NAB HNAB SING N N 6 O2W NAB HNAA SING N N 7 O2W OAC CAS DOUB N N 8 O2W OAD CAT DOUB N N 9 O2W CAU OAE DOUB N N 10 O2W CAV OAF DOUB N N 11 O2W CAY CAG SING N N 12 O2W CAH CAG SING N N 13 O2W CAG HAG SING N N 14 O2W CAG HAGA SING N N 15 O2W CBC CAH SING N N 16 O2W CAH HAH SING N N 17 O2W CAH HAHA SING N N 18 O2W CAK CAI DOUB Y N 19 O2W CAI CAW SING Y N 20 O2W CAI HAI SING N N 21 O2W CAL CAJ SING Y N 22 O2W CAJ CAW DOUB Y N 23 O2W CAJ HAJ SING N N 24 O2W CAX CAK SING Y N 25 O2W CAK HAK SING N N 26 O2W CAX CAL DOUB Y N 27 O2W CAL HAL SING N N 28 O2W CAO CAM SING N N 29 O2W CAM CAY SING N N 30 O2W CAM HAM SING N N 31 O2W CAM HAMA SING N N 32 O2W CAN CAS SING N N 33 O2W CAN OAR SING N N 34 O2W CAN HAN SING N N 35 O2W CAN HANA SING N N 36 O2W CAO CBC SING N N 37 O2W CAO HAO SING N N 38 O2W CAO HAOA SING N N 39 O2W CAT NAP SING N N 40 O2W NAP CBC SING N N 41 O2W NAP HNAP SING N N 42 O2W CAS OAQ SING N N 43 O2W CAT OAR SING N N 44 O2W CAZ CAU SING N N 45 O2W CAU NBB SING N N 46 O2W CBA CAV SING N N 47 O2W CAV NBB SING N N 48 O2W NBB CAX SING N N 49 O2W CAZ CAY SING N N 50 O2W CAY HAY SING N N 51 O2W CBA CAZ SING N N 52 O2W CAZ HAZ SING N N 53 O2W CBC CBA SING N N 54 O2W CBA HBA SING N N 55 # 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 O2W SMILES ACDLabs 12.01 "O=C(OC)COC(=O)NC24CCC(C1C(=O)N(C(=O)C12)c3ccc(N)cc3)CC4" O2W SMILES_CANONICAL CACTVS 3.370 "COC(=O)COC(=O)NC12CCC(CC1)[C@@H]3[C@H]2C(=O)N(C3=O)c4ccc(N)cc4" O2W SMILES CACTVS 3.370 "COC(=O)COC(=O)NC12CCC(CC1)[CH]3[CH]2C(=O)N(C3=O)c4ccc(N)cc4" O2W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COC(=O)COC(=O)NC12CCC(CC1)[C@@H]3[C@H]2C(=O)N(C3=O)c4ccc(cc4)N" O2W SMILES "OpenEye OEToolkits" 1.7.0 "COC(=O)COC(=O)NC12CCC(CC1)C3C2C(=O)N(C3=O)c4ccc(cc4)N" O2W InChI InChI 1.03 "InChI=1S/C20H23N3O6/c1-28-14(24)10-29-19(27)22-20-8-6-11(7-9-20)15-16(20)18(26)23(17(15)25)13-4-2-12(21)3-5-13/h2-5,11,15-16H,6-10,21H2,1H3,(H,22,27)/t11-,15-,16+,20-/m1/s1" O2W InChIKey InChI 1.03 PWUNEFYJETTWLK-KCQBUTHOSA-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 O2W "SYSTEMATIC NAME" ACDLabs 12.01 "methyl ({[(3aR,4R,7R,7aR)-2-(4-aminophenyl)-1,3-dioxooctahydro-4H-4,7-ethanoisoindol-4-yl]carbamoyl}oxy)acetate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O2W "Create component" 2010-10-28 RCSB O2W "Modify aromatic_flag" 2011-06-04 RCSB O2W "Modify descriptor" 2011-06-04 RCSB #