data_IHG # _chem_comp.id IHG _chem_comp.name "N-ISOPROPYL-N'-HYDROXYGUANIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 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 2002-06-25 _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 117.150 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IHG _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1LZZ _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 IHG C1 C1 C 0 1 N N N 11.777 1.714 61.630 -0.973 0.470 2.782 C1 IHG 1 IHG C2 C2 C 0 1 N N N 12.111 1.476 60.146 0.088 0.236 1.705 C2 IHG 2 IHG C3 C3 C 0 1 N N N 11.699 2.677 59.269 1.076 -0.828 2.186 C3 IHG 3 IHG NE NE N 0 1 N N N 11.391 0.242 59.679 -0.558 -0.219 0.472 NE IHG 4 IHG CZ CZ C 0 1 N N N 12.110 -0.450 58.752 0.001 0.078 -0.747 CZ IHG 5 IHG NH1 NH1 N 0 1 N N N 11.629 -1.583 58.247 -0.605 -0.349 -1.904 NH1 IHG 6 IHG NH2 NH2 N 0 1 N N N 13.315 -0.009 58.325 1.107 0.765 -0.807 NH2 IHG 7 IHG OH OH O 0 1 N N N 10.375 -1.962 58.333 -0.029 -0.042 -3.161 OH IHG 8 IHG H11 1H1 H 0 1 N N N 12.074 0.846 62.263 -0.492 0.808 3.699 H11 IHG 9 IHG H12 2H1 H 0 1 N N N 12.229 2.663 62.001 -1.677 1.228 2.439 H12 IHG 10 IHG H13 3H1 H 0 1 N N N 10.700 1.968 61.768 -1.507 -0.460 2.974 H13 IHG 11 IHG H21 1H2 H 0 1 N N N 13.214 1.347 60.048 0.622 1.167 1.513 H21 IHG 12 IHG H31 1H3 H 0 1 N N N 11.940 2.504 58.194 0.542 -1.759 2.378 H31 IHG 13 IHG H32 2H3 H 0 1 N N N 10.622 2.931 59.407 1.832 -0.994 1.419 H32 IHG 14 IHG H33 3H3 H 0 1 N N N 12.151 3.626 59.640 1.557 -0.489 3.104 H33 IHG 15 IHG HE1 1HE H 0 1 N N N 10.458 0.467 59.331 -1.381 -0.730 0.516 HE1 IHG 16 IHG HH11 1HH1 H 0 0 N N N 12.194 -2.341 58.628 -1.428 -0.860 -1.860 HH11 IHG 17 IHG HH21 1HH2 H 0 0 N N N 14.057 -0.629 58.647 1.502 0.975 -1.667 HH21 IHG 18 IHG HH1 1HH H 0 1 N N N 10.031 -2.771 57.972 -0.604 -0.430 -3.834 HH1 IHG 19 # 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 IHG C1 C2 SING N N 1 IHG C1 H11 SING N N 2 IHG C1 H12 SING N N 3 IHG C1 H13 SING N N 4 IHG C2 C3 SING N N 5 IHG C2 NE SING N N 6 IHG C2 H21 SING N N 7 IHG C3 H31 SING N N 8 IHG C3 H32 SING N N 9 IHG C3 H33 SING N N 10 IHG NE CZ SING N N 11 IHG NE HE1 SING N N 12 IHG CZ NH1 SING N N 13 IHG CZ NH2 DOUB N N 14 IHG NH1 OH SING N N 15 IHG NH1 HH11 SING N N 16 IHG NH2 HH21 SING N N 17 IHG OH HH1 SING N N 18 # 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 IHG SMILES ACDLabs 10.04 "[N@H]=C(NC(C)C)NO" IHG SMILES_CANONICAL CACTVS 3.341 "CC(C)NC(=N)NO" IHG SMILES CACTVS 3.341 "CC(C)NC(=N)NO" IHG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)NC(=N)NO" IHG SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)NC(=N)NO" IHG InChI InChI 1.03 "InChI=1S/C4H11N3O/c1-3(2)6-4(5)7-8/h3,8H,1-2H3,(H3,5,6,7)" IHG InChIKey InChI 1.03 OITVEDMMUMUWTL-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 IHG "SYSTEMATIC NAME" ACDLabs 10.04 "1-hydroxy-3-(1-methylethyl)guanidine" IHG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-hydroxy-1-propan-2-yl-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 IHG "Create component" 2002-06-25 RCSB IHG "Modify descriptor" 2011-06-04 RCSB #