data_JP5 # _chem_comp.id JP5 _chem_comp.name "(phenylmethyl) ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-14 _chem_comp.pdbx_modified_date 2019-08-02 _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 248.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JP5 _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 6R1D _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 JP5 O O1 O 0 1 N N N 8.021 5.375 2.957 2.776 -2.022 0.451 O JP5 1 JP5 C C1 C 0 1 N N N 8.083 4.715 3.988 3.220 -0.913 0.246 C JP5 2 JP5 ND2 N1 N 0 1 N N N 7.695 3.406 4.062 4.324 -0.404 0.808 ND2 JP5 3 JP5 CG C2 C 0 1 N N N 7.781 2.914 5.328 4.615 0.845 0.424 CG JP5 4 JP5 OD1 O2 O 0 1 N N N 7.528 1.792 5.645 5.565 1.493 0.807 OD1 JP5 5 JP5 CB C3 C 0 1 N N N 8.248 4.009 6.275 3.571 1.319 -0.563 CB JP5 6 JP5 CA C4 C 0 1 N N S 8.627 5.129 5.307 2.618 0.113 -0.689 CA JP5 7 JP5 N N2 N 0 1 N N N 8.209 6.462 5.689 1.268 0.478 -0.255 N JP5 8 JP5 CAI C5 C 0 1 N N N 8.892 7.505 5.406 0.210 -0.256 -0.654 CAI JP5 9 JP5 OAK O3 O 0 1 N N N 10.045 7.519 4.925 0.377 -1.220 -1.375 OAK JP5 10 JP5 OAJ O4 O 0 1 N N N 8.241 8.661 5.688 -1.031 0.079 -0.255 OAJ JP5 11 JP5 CAL C6 C 0 1 N N N 8.858 9.938 5.528 -2.122 -0.756 -0.724 CAL JP5 12 JP5 CAM C7 C 0 1 Y N N 9.865 10.227 6.568 -3.426 -0.232 -0.179 CAM JP5 13 JP5 CAN C8 C 0 1 Y N N 11.167 10.473 6.190 -3.900 -0.687 1.037 CAN JP5 14 JP5 CAO C9 C 0 1 Y N N 12.087 10.720 7.060 -5.096 -0.205 1.536 CAO JP5 15 JP5 CAP C10 C 0 1 Y N N 11.906 10.869 8.474 -5.818 0.731 0.820 CAP JP5 16 JP5 CAQ C11 C 0 1 Y N N 10.543 10.655 8.807 -5.343 1.186 -0.396 CAQ JP5 17 JP5 CAR C12 C 0 1 Y N N 9.618 10.277 7.907 -4.145 0.708 -0.894 CAR JP5 18 JP5 H1 H1 H 0 1 N N N 7.384 2.872 3.276 4.867 -0.899 1.440 H1 JP5 19 JP5 H2 H2 H 0 1 N N N 9.116 3.682 6.867 3.043 2.190 -0.174 H2 JP5 20 JP5 H3 H3 H 0 1 N N N 7.440 4.323 6.952 4.029 1.548 -1.525 H3 JP5 21 JP5 H4 H4 H 0 1 N N N 9.724 5.127 5.227 2.603 -0.263 -1.712 H4 JP5 22 JP5 H5 H5 H 0 1 N N N 7.353 6.571 6.194 1.135 1.247 0.320 H5 JP5 23 JP5 H6 H6 H 0 1 N N N 9.351 9.968 4.545 -2.151 -0.740 -1.813 H6 JP5 24 JP5 H7 H7 H 0 1 N N N 8.078 10.712 5.571 -1.970 -1.780 -0.380 H7 JP5 25 JP5 H8 H8 H 0 1 N N N 11.423 10.459 5.141 -3.336 -1.418 1.597 H8 JP5 26 JP5 H9 H9 H 0 1 N N N 13.094 10.825 6.685 -5.466 -0.561 2.486 H9 JP5 27 JP5 H10 H10 H 0 1 N N N 12.688 11.108 9.179 -6.752 1.106 1.209 H10 JP5 28 JP5 H11 H11 H 0 1 N N N 10.234 10.803 9.831 -5.907 1.917 -0.957 H11 JP5 29 JP5 H12 H12 H 0 1 N N N 8.636 10.001 8.261 -3.773 1.067 -1.842 H12 JP5 30 # # 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 JP5 O C DOUB N N 1 JP5 C ND2 SING N N 2 JP5 C CA SING N N 3 JP5 ND2 CG SING N N 4 JP5 OAK CAI DOUB N N 5 JP5 CA N SING N N 6 JP5 CA CB SING N N 7 JP5 CG OD1 DOUB N N 8 JP5 CG CB SING N N 9 JP5 CAI OAJ SING N N 10 JP5 CAI N SING N N 11 JP5 CAL OAJ SING N N 12 JP5 CAL CAM SING N N 13 JP5 CAN CAM DOUB Y N 14 JP5 CAN CAO SING Y N 15 JP5 CAM CAR SING Y N 16 JP5 CAO CAP DOUB Y N 17 JP5 CAR CAQ DOUB Y N 18 JP5 CAP CAQ SING Y N 19 JP5 ND2 H1 SING N N 20 JP5 CB H2 SING N N 21 JP5 CB H3 SING N N 22 JP5 CA H4 SING N N 23 JP5 N H5 SING N N 24 JP5 CAL H6 SING N N 25 JP5 CAL H7 SING N N 26 JP5 CAN H8 SING N N 27 JP5 CAO H9 SING N N 28 JP5 CAP H10 SING N N 29 JP5 CAQ H11 SING N N 30 JP5 CAR H12 SING N N 31 # # 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 JP5 InChI InChI 1.03 "InChI=1S/C12H12N2O4/c15-10-6-9(11(16)14-10)13-12(17)18-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,17)(H,14,15,16)/t9-/m0/s1" JP5 InChIKey InChI 1.03 QRQMHYISDDHZBY-VIFPVBQESA-N JP5 SMILES_CANONICAL CACTVS 3.385 "O=C1C[C@H](NC(=O)OCc2ccccc2)C(=O)N1" JP5 SMILES CACTVS 3.385 "O=C1C[CH](NC(=O)OCc2ccccc2)C(=O)N1" JP5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=O)N[C@H]2CC(=O)NC2=O" JP5 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=O)NC2CC(=O)NC2=O" # _pdbx_chem_comp_identifier.comp_id JP5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(phenylmethyl) ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JP5 "Create component" 2019-03-14 RCSB JP5 "Initial release" 2019-08-07 RCSB ##