data_OAR # _chem_comp.id OAR _chem_comp.name "N-(4-AMINO-5-HYDROXY-PENTYL)-GUANIDINE" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H16 N4 O" _chem_comp.mon_nstd_parent_comp_id ARG _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 160.217 _chem_comp.one_letter_code R _chem_comp.three_letter_code OAR _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 1A2C _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 OAR O O O 0 1 N N N Y N Y 15.761 -11.052 17.937 4.945 0.101 -0.399 O OAR 1 OAR N N1 N 0 1 N N N Y Y N 15.461 -11.891 20.571 2.680 -1.291 0.750 N1 OAR 2 OAR NE NE N 0 1 N N N N N N 11.498 -12.160 23.680 -2.384 -0.443 -0.203 NE OAR 3 OAR NH1 NH1 N 0 1 N N N N N N 10.157 -12.834 25.468 -4.738 -0.796 -0.282 NH1 OAR 4 OAR NH2 NH2 N 0 1 N N N N N N 10.367 -10.548 25.008 -3.862 1.243 0.394 NH2 OAR 5 OAR CA CA C 0 1 N N S Y N N 14.254 -11.607 19.907 2.553 -0.173 -0.195 CA OAR 6 OAR CB CB C 0 1 N N N N N N 13.209 -10.809 20.739 1.253 0.585 0.084 CB OAR 7 OAR CG CG C 0 1 N N N N N N 13.174 -11.783 21.908 0.059 -0.327 -0.205 CG OAR 8 OAR CD CD C 0 1 N N N N N N 12.218 -11.100 22.929 -1.241 0.430 0.074 CD OAR 9 OAR CZ CZ C 0 1 N N N N N N 10.674 -11.833 24.720 -3.665 0.023 -0.023 CZ OAR 10 OAR C C C 0 1 N N N Y N Y 14.551 -10.698 18.713 3.742 0.775 -0.026 C OAR 11 OAR HO HO H 0 1 N N N Y N Y 15.868 -10.439 17.219 5.742 0.643 -0.317 HO OAR 12 OAR H H H 0 1 N N N Y Y N 15.279 -12.485 21.354 3.498 -1.845 0.545 H OAR 13 OAR H2 H2 H 0 1 N Y N Y Y N 16.087 -12.351 19.942 2.697 -0.959 1.702 H2 OAR 14 OAR HE HE H 0 1 N N N N N N 11.617 -13.119 23.423 -2.237 -1.350 -0.513 HE OAR 15 OAR HH11 HH11 H 0 0 N N N N N N 9.548 -12.623 26.233 -4.591 -1.703 -0.592 HH11 OAR 16 OAR HH12 HH12 H 0 0 N N N N N N 10.383 -13.785 25.256 -5.641 -0.467 -0.155 HH12 OAR 17 OAR HH2 HH2 H 0 1 N N N N N N 9.752 -10.477 25.793 -4.765 1.572 0.521 HH2 OAR 18 OAR HA HA H 0 1 N N N Y N N 13.782 -12.532 19.544 2.537 -0.558 -1.214 HA OAR 19 OAR HB2 HB2 H 0 1 N N N N N N 13.567 -9.809 21.027 1.230 0.894 1.129 HB2 OAR 20 OAR HB3 HB3 H 0 1 N N N N N N 12.238 -10.718 20.230 1.201 1.465 -0.556 HB3 OAR 21 OAR HG2 HG2 H 0 1 N N N N N N 12.778 -12.760 21.593 0.082 -0.636 -1.250 HG2 OAR 22 OAR HG3 HG3 H 0 1 N N N N N N 14.178 -11.915 22.338 0.111 -1.208 0.436 HG3 OAR 23 OAR HD2 HD2 H 0 1 N N N N N N 12.801 -10.481 23.627 -1.293 1.311 -0.566 HD2 OAR 24 OAR HD3 HD3 H 0 1 N N N N N N 11.494 -10.467 22.394 -1.264 0.739 1.119 HD3 OAR 25 OAR HC1 HC1 H 0 1 N N N Y N Y 14.676 -9.672 19.089 3.810 1.091 1.015 HC1 OAR 26 OAR HC2 HC2 H 0 1 N Y N Y N Y 13.687 -10.736 18.033 3.603 1.649 -0.663 HC2 OAR 27 # 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 OAR O C SING N N 1 OAR C CA SING N N 2 OAR CA N SING N N 3 OAR CA CB SING N N 4 OAR CB CG SING N N 5 OAR CG CD SING N N 6 OAR CD NE SING N N 7 OAR NE CZ SING N N 8 OAR CZ NH2 DOUB N N 9 OAR CZ NH1 SING N N 10 OAR O HO SING N N 11 OAR N H SING N N 12 OAR N H2 SING N N 13 OAR NE HE SING N N 14 OAR NH1 HH11 SING N N 15 OAR NH1 HH12 SING N N 16 OAR NH2 HH2 SING N N 17 OAR CA HA SING N N 18 OAR CB HB2 SING N N 19 OAR CB HB3 SING N N 20 OAR CG HG2 SING N N 21 OAR CG HG3 SING N N 22 OAR CD HD2 SING N N 23 OAR CD HD3 SING N N 24 OAR C HC1 SING N N 25 OAR C HC2 SING 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 OAR SMILES ACDLabs 12.01 "[N@H]=C(NCCCC(N)CO)N" OAR InChI InChI 1.03 "InChI=1S/C6H16N4O/c7-5(4-11)2-1-3-10-6(8)9/h5,11H,1-4,7H2,(H4,8,9,10)/t5-/m0/s1" OAR InChIKey InChI 1.03 UFAABHKZLQFLSG-YFKPBYRVSA-N OAR SMILES_CANONICAL CACTVS 3.370 "N[C@H](CO)CCCNC(N)=N" OAR SMILES CACTVS 3.370 "N[CH](CO)CCCNC(N)=N" OAR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/N)\NCCC[C@@H](CO)N" OAR SMILES "OpenEye OEToolkits" 1.7.6 "C(CC(CO)N)CNC(=N)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 OAR "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(4S)-4-amino-5-hydroxypentyl]guanidine" OAR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[(4S)-4-azanyl-5-oxidanyl-pentyl]guanidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OAR "Create component" 1999-07-08 RCSB OAR "Modify descriptor" 2011-06-04 RCSB OAR "Modify component atom id" 2013-05-28 RCSB OAR "Modify backbone" 2023-11-03 PDBE #