data_OP1 # _chem_comp.id OP1 _chem_comp.name "1-[(1S)-4-carbamimidamido-1-carboxybutyl]-5-oxo-D-proline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H18 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Pyronopaline _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-28 _chem_comp.pdbx_modified_date 2020-06-17 _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 286.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OP1 _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 4POW _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 OP1 CA CA C 0 1 N N S 3.627 18.204 2.913 -0.798 -0.982 -0.574 CA OP1 1 OP1 C C C 0 1 N N N 2.303 17.544 3.289 -1.708 -2.159 -0.332 C OP1 2 OP1 O O O 0 1 N N N 2.319 16.514 4.012 -1.475 -3.326 -0.953 O OP1 3 OP1 CB CB C 0 1 N N N 4.263 18.801 4.156 0.628 -1.345 -0.156 CB OP1 4 OP1 CG CG C 0 1 N N N 3.364 19.638 4.986 1.573 -0.197 -0.517 CG OP1 5 OP1 CD CD C 0 1 N N N 4.044 20.105 6.212 2.999 -0.560 -0.099 CD OP1 6 OP1 NE NE N 0 1 N N N 3.278 21.254 6.729 3.904 0.539 -0.444 NE OP1 7 OP1 CZ CZ C 0 1 N N N 3.679 21.885 7.952 5.246 0.440 -0.162 CZ OP1 8 OP1 NH2 NH2 N 0 1 N N N 2.935 22.947 8.286 5.713 -0.633 0.412 NH2 OP1 9 OP1 NH1 NH1 N 0 1 N N N 4.685 21.441 8.675 6.095 1.471 -0.486 NH1 OP1 10 OP1 N N N 0 1 N N N 3.444 19.165 1.820 -1.261 0.163 0.214 N OP1 11 OP1 CAU CAU C 0 1 N N R 3.830 20.553 1.626 -1.675 1.450 -0.359 CAU OP1 12 OP1 CAM CAM C 0 1 N N N 3.170 20.991 0.366 -1.652 2.451 0.818 CAM OP1 13 OP1 CAK CAK C 0 1 N N N 2.971 19.756 -0.465 -1.862 1.516 2.031 CAK OP1 14 OP1 CAQ CAQ C 0 1 N N N 2.898 18.694 0.576 -1.367 0.169 1.554 CAQ OP1 15 OP1 OAM OAM O 0 1 N N N 2.884 17.369 0.263 -1.098 -0.768 2.276 OAM OP1 16 OP1 CAS CAS C 0 1 N N N 5.291 20.645 1.457 -3.066 1.344 -0.929 CAS OP1 17 OP1 OAH OAH O 0 1 N N N 5.999 19.606 1.241 -3.665 0.297 -0.868 OAH OP1 18 OP1 OAE OAE O 0 1 N N N 5.864 21.757 1.491 -3.639 2.413 -1.504 OAE OP1 19 OP1 OXT OXT O 0 1 N N N 1.210 18.094 2.922 -2.646 -2.052 0.422 OXT OP1 20 OP1 H1 H1 H 0 1 N N N 4.296 17.408 2.554 -0.812 -0.724 -1.633 H1 OP1 21 OP1 H2 H2 H 0 1 N N N 1.428 16.253 4.211 -2.086 -4.052 -0.766 H2 OP1 22 OP1 H3 H3 H 0 1 N N N 4.631 17.974 4.781 0.659 -1.516 0.920 H3 OP1 23 OP1 H4 H4 H 0 1 N N N 5.111 19.425 3.838 0.940 -2.250 -0.678 H4 OP1 24 OP1 H5 H5 H 0 1 N N N 3.045 20.512 4.399 1.542 -0.025 -1.592 H5 OP1 25 OP1 H6 H6 H 0 1 N N N 2.482 19.044 5.269 1.261 0.708 0.005 H6 OP1 26 OP1 H7 H7 H 0 1 N N N 4.065 19.299 6.961 3.030 -0.732 0.977 H7 OP1 27 OP1 H8 H8 H 0 1 N N N 5.073 20.414 5.977 3.311 -1.465 -0.620 H8 OP1 28 OP1 H9 H9 H 0 1 N N N 2.481 21.592 6.228 3.556 1.338 -0.872 H9 OP1 29 OP1 H10 H10 H 0 1 N N N 3.235 23.359 9.146 6.660 -0.703 0.611 H10 OP1 30 OP1 H12 H12 H 0 1 N N N 4.931 21.903 9.527 5.747 2.270 -0.914 H12 OP1 31 OP1 H13 H13 H 0 1 N N N 5.204 20.641 8.372 7.042 1.401 -0.287 H13 OP1 32 OP1 H14 H14 H 0 1 N N N 3.497 21.175 2.470 -0.973 1.761 -1.133 H14 OP1 33 OP1 H15 H15 H 0 1 N N N 3.810 21.709 -0.168 -0.690 2.959 0.879 H15 OP1 34 OP1 H16 H16 H 0 1 N N N 2.200 21.459 0.588 -2.466 3.171 0.733 H16 OP1 35 OP1 H17 H17 H 0 1 N N N 2.039 19.811 -1.047 -1.277 1.861 2.884 H17 OP1 36 OP1 H18 H18 H 0 1 N N N 3.819 19.591 -1.146 -2.920 1.460 2.291 H18 OP1 37 OP1 H19 H19 H 0 1 N N N 6.795 21.639 1.341 -4.532 2.296 -1.855 H19 OP1 38 # # 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 OP1 CAK CAM SING N N 1 OP1 CAK CAQ SING N N 2 OP1 OAM CAQ DOUB N N 3 OP1 CAM CAU SING N N 4 OP1 CAQ N SING N N 5 OP1 OAH CAS DOUB N N 6 OP1 CAS OAE SING N N 7 OP1 CAS CAU SING N N 8 OP1 CAU N SING N N 9 OP1 N CA SING N N 10 OP1 CA C SING N N 11 OP1 CA CB SING N N 12 OP1 OXT C DOUB N N 13 OP1 C O SING N N 14 OP1 CB CG SING N N 15 OP1 CG CD SING N N 16 OP1 CD NE SING N N 17 OP1 NE CZ SING N N 18 OP1 CZ NH2 DOUB N N 19 OP1 CZ NH1 SING N N 20 OP1 CA H1 SING N N 21 OP1 O H2 SING N N 22 OP1 CB H3 SING N N 23 OP1 CB H4 SING N N 24 OP1 CG H5 SING N N 25 OP1 CG H6 SING N N 26 OP1 CD H7 SING N N 27 OP1 CD H8 SING N N 28 OP1 NE H9 SING N N 29 OP1 NH2 H10 SING N N 30 OP1 NH1 H12 SING N N 31 OP1 NH1 H13 SING N N 32 OP1 CAU H14 SING N N 33 OP1 CAM H15 SING N N 34 OP1 CAM H16 SING N N 35 OP1 CAK H17 SING N N 36 OP1 CAK H18 SING N N 37 OP1 OAE H19 SING N N 38 # # 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 OP1 SMILES ACDLabs 12.01 "O=C(O)C(N1C(=O)CCC1C(=O)O)CCCNC(=[N@H])N" OP1 InChI InChI 1.03 "InChI=1S/C11H18N4O5/c12-11(13)14-5-1-2-6(9(17)18)15-7(10(19)20)3-4-8(15)16/h6-7H,1-5H2,(H,17,18)(H,19,20)(H4,12,13,14)/t6-,7+/m0/s1" OP1 InChIKey InChI 1.03 GTRMYGUJZGMZEF-NKWVEPMBSA-N OP1 SMILES_CANONICAL CACTVS 3.385 "NC(=N)NCCC[C@H](N1[C@H](CCC1=O)C(O)=O)C(O)=O" OP1 SMILES CACTVS 3.385 "NC(=N)NCCC[CH](N1[CH](CCC1=O)C(O)=O)C(O)=O" OP1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\N)/NCCC[C@@H](C(=O)O)N1[C@H](CCC1=O)C(=O)O" OP1 SMILES "OpenEye OEToolkits" 1.7.6 "C1CC(=O)N(C1C(=O)O)C(CCCNC(=N)N)C(=O)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 OP1 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(1S)-4-carbamimidamido-1-carboxybutyl]-5-oxo-D-proline" OP1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R)-1-[(2S)-5-carbamimidamido-1-oxidanyl-1-oxidanylidene-pentan-2-yl]-5-oxidanylidene-pyrrolidine-2-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 OP1 "Create component" 2014-02-28 RCSB OP1 "Modify synonyms" 2014-03-04 RCSB OP1 "Initial release" 2014-10-22 RCSB OP1 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OP1 _pdbx_chem_comp_synonyms.name Pyronopaline _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##