data_OPR # _chem_comp.id OPR _chem_comp.name "(5S)-5-amino-8-carbamimidamido-4-oxooctanoic acid" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H18 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-11-03 _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 230.264 _chem_comp.one_letter_code R _chem_comp.three_letter_code OPR _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 1UCY _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 OPR N N N 0 1 N N N Y Y N 22.631 36.747 40.149 0.069 2.859 0.197 N OPR 1 OPR CA CA C 0 1 N N S Y N N 22.784 36.035 41.409 0.450 1.467 0.472 CA OPR 2 OPR CB CB C 0 1 N N N N N N 24.271 35.753 41.635 -0.554 0.522 -0.192 CB OPR 3 OPR CG CG C 0 1 N N N N N N 24.823 34.874 40.516 -1.929 0.702 0.454 CG OPR 4 OPR CD CD C 0 1 N N N N N N 26.309 34.626 40.605 -2.932 -0.242 -0.211 CD OPR 5 OPR NE NE N 0 1 N N N N N N 26.628 33.330 40.005 -4.249 -0.071 0.409 NE OPR 6 OPR CZ CZ C 0 1 N N N N N N 27.846 32.799 39.928 -5.317 -0.819 -0.027 CZ OPR 7 OPR NH1 NH1 N 0 1 N N N N N N 28.895 33.460 40.403 -6.488 -0.666 0.524 NH1 OPR 8 OPR NH2 NH2 N 0 1 N N N N N N 28.000 31.575 39.444 -5.149 -1.728 -1.045 NH2 OPR 9 OPR C3 C C 0 1 N N N Y N N 22.130 36.802 42.543 1.828 1.204 -0.078 C OPR 10 OPR O1 O O 0 1 N N N N N N 22.586 36.783 43.701 2.320 1.975 -0.866 O OPR 11 OPR C2 C1 C 0 1 N N N Y N N 20.959 37.690 42.129 2.591 -0.021 0.354 C1 OPR 12 OPR C1 C2 C 0 1 N N N Y N N 20.036 37.959 43.255 3.951 -0.049 -0.347 C2 OPR 13 OPR C C3 C 0 1 N N N Y N Y 19.502 36.698 43.858 4.714 -1.274 0.086 C3 OPR 14 OPR O O3 O 0 1 N N N Y N Y 19.175 35.755 43.105 4.221 -2.046 0.874 O3 OPR 15 OPR H H H 0 1 N N N Y Y N 21.663 36.938 39.989 0.679 3.502 0.678 H OPR 16 OPR H2 H2 H 0 1 N Y N Y Y N 23.138 37.608 40.189 0.061 3.041 -0.795 H2 OPR 17 OPR HA HA H 0 1 N N N Y N N 22.264 35.067 41.374 0.450 1.297 1.549 HA OPR 18 OPR HB2 HB2 H 0 1 N N N N N N 24.821 36.706 41.650 -0.620 0.752 -1.256 HB2 OPR 19 OPR HB3 HB3 H 0 1 N N N N N N 24.398 35.235 42.597 -0.223 -0.508 -0.063 HB3 OPR 20 OPR HG2 HG2 H 0 1 N N N N N N 24.313 33.901 40.566 -1.863 0.472 1.518 HG2 OPR 21 OPR HG3 HG3 H 0 1 N N N N N N 24.619 35.376 39.558 -2.259 1.732 0.325 HG3 OPR 22 OPR HD2 HD2 H 0 1 N N N N N N 26.845 35.421 40.066 -2.998 -0.012 -1.274 HD2 OPR 23 OPR HD3 HD3 H 0 1 N N N N N N 26.617 34.626 41.661 -2.602 -1.273 -0.082 HD3 OPR 24 OPR HE HE H 0 1 N N N N N N 25.870 32.801 39.622 -4.367 0.571 1.127 HE OPR 25 OPR HH1 HH1 H 0 1 N N N N N N 29.737 32.924 40.337 -7.241 -1.194 0.216 HH1 OPR 26 OPR HH21 HH21 H 0 0 N N N N N N 28.905 31.150 39.437 -4.277 -1.842 -1.455 HH21 OPR 27 OPR HH22 HH22 H 0 0 N N N N N N 27.211 31.076 39.086 -5.902 -2.256 -1.352 HH22 OPR 28 OPR H11 H11 H 0 1 N N N Y N N 21.358 38.649 41.766 2.740 0.006 1.434 H11 OPR 29 OPR H12 H12 H 0 1 N N N Y N N 20.399 37.182 41.330 2.026 -0.914 0.088 H12 OPR 30 OPR H21 H21 H 0 1 N N N Y N N 20.582 38.516 44.031 3.802 -0.076 -1.427 H21 OPR 31 OPR H22 H22 H 0 1 N N N Y N N 19.190 38.555 42.881 4.516 0.844 -0.080 H22 OPR 32 OPR OXT O31 O 0 1 N Y N Y N Y 19.367 36.574 45.276 5.941 -1.508 -0.405 O31 OPR 33 OPR HXT H18 H 0 1 N Y N Y N Y 19.016 35.717 45.487 6.392 -2.307 -0.098 H18 OPR 34 # 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 OPR N CA SING N N 1 OPR N H SING N N 2 OPR N H2 SING N N 3 OPR CA CB SING N N 4 OPR CA C3 SING N N 5 OPR CA HA SING N N 6 OPR CB CG SING N N 7 OPR CB HB2 SING N N 8 OPR CB HB3 SING N N 9 OPR CG CD SING N N 10 OPR CG HG2 SING N N 11 OPR CG HG3 SING N N 12 OPR CD NE SING N N 13 OPR CD HD2 SING N N 14 OPR CD HD3 SING N N 15 OPR NE CZ SING N N 16 OPR NE HE SING N N 17 OPR CZ NH1 DOUB N N 18 OPR CZ NH2 SING N N 19 OPR NH1 HH1 SING N N 20 OPR NH2 HH21 SING N N 21 OPR NH2 HH22 SING N N 22 OPR C3 O1 DOUB N N 23 OPR C3 C2 SING N N 24 OPR C2 C1 SING N N 25 OPR C2 H11 SING N N 26 OPR C2 H12 SING N N 27 OPR C1 C SING N N 28 OPR C1 H21 SING N N 29 OPR C1 H22 SING N N 30 OPR C O DOUB N N 31 OPR C OXT SING N N 32 OPR OXT HXT SING N N 33 # 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 OPR SMILES ACDLabs 12.01 "O=C(C(N)CCCNC(=[N@H])N)CCC(=O)O" OPR SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCCNC(N)=N)C(=O)CCC(O)=O" OPR SMILES CACTVS 3.370 "N[CH](CCCNC(N)=N)C(=O)CCC(O)=O" OPR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "[H]/N=C(\N)/NCCC[C@@H](C(=O)CCC(=O)O)N" OPR SMILES "OpenEye OEToolkits" 1.7.0 "C(CC(C(=O)CCC(=O)O)N)CNC(=N)N" OPR InChI InChI 1.03 "InChI=1S/C9H18N4O3/c10-6(2-1-5-13-9(11)12)7(14)3-4-8(15)16/h6H,1-5,10H2,(H,15,16)(H4,11,12,13)/t6-/m0/s1" OPR InChIKey InChI 1.03 AVCUSSJSPSVBEK-LURJTMIESA-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 OPR "SYSTEMATIC NAME" ACDLabs 12.01 "(5S)-5-amino-8-carbamimidamido-4-oxooctanoic acid" OPR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(5S)-5-azanyl-8-carbamimidamido-4-oxo-octanoic 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 OPR "Create component" 1999-07-08 RCSB OPR "Other modification" 2011-01-25 RCSB OPR "Modify descriptor" 2011-06-04 RCSB OPR "Modify backbone" 2023-11-03 PDBE #