data_1JZ # _chem_comp.id 1JZ _chem_comp.name "1-[4-(hydroxymethyl)phenyl]guanidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-30 _chem_comp.pdbx_modified_date 2011-06-04 _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 165.192 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1JZ _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 3FVF _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 1JZ C10 C10 C 0 1 N N N 10.268 35.992 -0.871 -2.955 0.150 -0.001 C10 1JZ 1 1JZ C12 C12 C 0 1 Y N N 11.783 35.947 3.672 1.162 1.074 -0.088 C12 1JZ 2 1JZ C8 C8 C 0 1 Y N N 11.648 34.565 1.288 0.237 -1.515 0.240 C8 1JZ 3 1JZ C7 C7 C 0 1 Y N N 12.212 33.973 2.404 1.574 -1.228 0.435 C7 1JZ 4 1JZ C5 C5 C 0 1 N N N 12.877 34.081 4.814 3.496 0.374 0.486 C5 1JZ 5 1JZ O2 O2 O 0 1 N N N 12.110 34.185 5.823 4.201 0.220 -0.748 O2 1JZ 6 1JZ C6 C6 C 0 1 Y N N 12.292 34.666 3.595 2.036 0.065 0.271 C6 1JZ 7 1JZ C9 C9 C 0 1 Y N N 11.121 35.853 1.356 -0.644 -0.502 -0.116 C9 1JZ 8 1JZ C11 C11 C 0 1 Y N N 11.184 36.519 2.552 -0.176 0.795 -0.280 C11 1JZ 9 1JZ N3 N3 N 0 1 N N N 10.611 36.509 0.294 -1.999 -0.789 -0.315 N3 1JZ 10 1JZ N4 N4 N 0 1 N N N 10.006 34.669 -0.872 -4.276 -0.090 -0.296 N4 1JZ 11 1JZ N5 N5 N 0 1 N N N 10.023 36.721 -1.958 -2.608 1.263 0.581 N5 1JZ 12 1JZ H12 H12 H 0 1 N N N 11.849 36.503 4.596 1.527 2.083 -0.215 H12 1JZ 13 1JZ H8 H8 H 0 1 N N N 11.616 34.023 0.354 -0.124 -2.525 0.368 H8 1JZ 14 1JZ H7 H7 H 0 1 N N N 12.592 32.964 2.343 2.259 -2.015 0.713 H7 1JZ 15 1JZ H5 H5 H 0 1 N N N 13.068 33.013 4.631 3.907 -0.310 1.227 H5 1JZ 16 1JZ H5A H5A H 0 1 N N N 13.802 34.631 5.039 3.601 1.400 0.839 H5A 1JZ 17 1JZ HO2 HO2 H 0 1 N N N 12.632 34.211 6.617 5.148 0.403 -0.684 HO2 1JZ 18 1JZ H11 H11 H 0 1 N N N 10.760 37.509 2.628 -0.859 1.585 -0.557 H11 1JZ 19 1JZ HN3 HN3 H 0 1 N N N 10.478 37.494 0.401 -2.264 -1.650 -0.675 HN3 1JZ 20 1JZ HN4 HN4 H 0 1 N N N 10.243 34.266 0.012 -4.547 -0.953 -0.644 HN4 1JZ 21 1JZ HN4A HN4A H 0 0 N N N 9.628 34.162 -1.647 -4.938 0.606 -0.156 HN4A 1JZ 22 1JZ HN5 HN5 H 0 1 N N N 9.649 36.146 -2.686 -3.282 1.925 0.802 HN5 1JZ 23 # 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 1JZ N5 C10 DOUB N N 1 1JZ N4 C10 SING N N 2 1JZ C10 N3 SING N N 3 1JZ C11 C12 DOUB Y N 4 1JZ C6 C12 SING Y N 5 1JZ C12 H12 SING N N 6 1JZ C8 C9 DOUB Y N 7 1JZ C8 C7 SING Y N 8 1JZ C8 H8 SING N N 9 1JZ C7 C6 DOUB Y N 10 1JZ C7 H7 SING N N 11 1JZ C6 C5 SING N N 12 1JZ C5 O2 SING N N 13 1JZ C5 H5 SING N N 14 1JZ C5 H5A SING N N 15 1JZ O2 HO2 SING N N 16 1JZ N3 C9 SING N N 17 1JZ C9 C11 SING Y N 18 1JZ C11 H11 SING N N 19 1JZ N3 HN3 SING N N 20 1JZ N4 HN4 SING N N 21 1JZ N4 HN4A SING N N 22 1JZ N5 HN5 SING N N 23 # 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 1JZ SMILES ACDLabs 10.04 "[N@H]=C(Nc1ccc(cc1)CO)N" 1JZ SMILES_CANONICAL CACTVS 3.341 "NC(=N)Nc1ccc(CO)cc1" 1JZ SMILES CACTVS 3.341 "NC(=N)Nc1ccc(CO)cc1" 1JZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C(\N)/Nc1ccc(cc1)CO" 1JZ SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C(N)Nc1ccc(cc1)CO" 1JZ InChI InChI 1.03 "InChI=1S/C8H11N3O/c9-8(10)11-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2,(H4,9,10,11)" 1JZ InChIKey InChI 1.03 JAFHTIHHRCEJDS-UHFFFAOYSA-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 1JZ "SYSTEMATIC NAME" ACDLabs 10.04 "1-[4-(hydroxymethyl)phenyl]guanidine" 1JZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[4-(hydroxymethyl)phenyl]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 1JZ "Create component" 2009-01-30 RCSB 1JZ "Modify aromatic_flag" 2011-06-04 RCSB 1JZ "Modify descriptor" 2011-06-04 RCSB #