data_BHH # _chem_comp.id BHH _chem_comp.name "N-BUTYL-N'-HYDROXYGUANIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H13 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 131.176 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BHH _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 1M00 _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 BHH C4 C4 C 0 1 N N N 10.186 -0.311 21.277 -0.366 0.000 4.624 C4 BHH 1 BHH C3 C3 C 0 1 N N N 10.286 -0.550 22.812 0.483 0.000 3.352 C3 BHH 2 BHH C2 C2 C 0 1 N N N 10.679 0.710 23.606 -0.432 0.000 2.126 C2 BHH 3 BHH C1 C1 C 0 1 N N N 12.029 1.329 23.169 0.417 0.000 0.854 C1 BHH 4 BHH NE NE N 0 1 N N N 13.163 0.398 23.432 -0.459 0.000 -0.318 NE BHH 5 BHH CZ CZ C 0 1 N N N 14.376 0.372 22.879 0.082 0.000 -1.582 CZ BHH 6 BHH NH1 NH1 N 0 1 N N N 14.740 1.279 21.931 -0.740 0.000 -2.683 NH1 BHH 7 BHH NH2 NH2 N 0 1 N N N 15.232 -0.591 23.279 1.377 0.000 -1.736 NH2 BHH 8 BHH OH OH O 0 1 N N N 15.785 1.162 21.128 -0.181 0.000 -3.984 OH BHH 9 BHH H41 1H4 H 0 1 N N N 9.901 -1.223 20.702 0.286 0.000 5.497 H41 BHH 10 BHH H42 2H4 H 0 1 N N N 9.488 0.529 21.053 -0.995 0.890 4.640 H42 BHH 11 BHH H43 3H4 H 0 1 N N N 11.133 0.124 20.882 -0.995 -0.890 4.640 H43 BHH 12 BHH H31 1H3 H 0 1 N N N 9.338 -0.985 23.206 1.112 0.890 3.335 H31 BHH 13 BHH H32 2H3 H 0 1 N N N 10.983 -1.390 23.035 1.112 -0.890 3.335 H32 BHH 14 BHH H21 1H2 H 0 1 N N N 9.865 1.471 23.562 -1.061 -0.890 2.143 H21 BHH 15 BHH H22 2H2 H 0 1 N N N 10.679 0.499 24.701 -1.061 0.890 2.143 H22 BHH 16 BHH H11 1H1 H 0 1 N N N 12.004 1.652 22.102 1.046 0.890 0.838 H11 BHH 17 BHH H12 2H1 H 0 1 N N N 12.196 2.322 23.645 1.046 -0.890 0.838 H12 BHH 18 BHH HE1 1HE H 0 1 N N N 12.782 -0.537 23.291 -1.422 0.000 -0.204 HE1 BHH 19 BHH HH11 1HH1 H 0 0 N N N 14.834 2.177 22.405 -1.703 0.000 -2.569 HH11 BHH 20 BHH HH21 1HH2 H 0 0 N N N 14.925 -1.515 22.976 1.759 0.000 -2.627 HH21 BHH 21 BHH HH1 1HH H 0 1 N N N 16.039 1.794 20.466 -0.922 0.000 -4.606 HH1 BHH 22 # 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 BHH C4 C3 SING N N 1 BHH C4 H41 SING N N 2 BHH C4 H42 SING N N 3 BHH C4 H43 SING N N 4 BHH C3 C2 SING N N 5 BHH C3 H31 SING N N 6 BHH C3 H32 SING N N 7 BHH C2 C1 SING N N 8 BHH C2 H21 SING N N 9 BHH C2 H22 SING N N 10 BHH C1 NE SING N N 11 BHH C1 H11 SING N N 12 BHH C1 H12 SING N N 13 BHH NE CZ SING N N 14 BHH NE HE1 SING N N 15 BHH CZ NH1 SING N N 16 BHH CZ NH2 DOUB N N 17 BHH NH1 OH SING N N 18 BHH NH1 HH11 SING N N 19 BHH NH2 HH21 SING N N 20 BHH OH HH1 SING N N 21 # 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 BHH SMILES ACDLabs 10.04 "[N@H]=C(NCCCC)NO" BHH SMILES_CANONICAL CACTVS 3.341 "CCCCNC(=N)NO" BHH SMILES CACTVS 3.341 "CCCCNC(=N)NO" BHH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCNC(=N)NO" BHH SMILES "OpenEye OEToolkits" 1.5.0 "CCCCNC(=N)NO" BHH InChI InChI 1.03 "InChI=1S/C5H13N3O/c1-2-3-4-7-5(6)8-9/h9H,2-4H2,1H3,(H3,6,7,8)" BHH InChIKey InChI 1.03 ULDDTFAPYWLDGF-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 BHH "SYSTEMATIC NAME" ACDLabs 10.04 1-butyl-3-hydroxyguanidine BHH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-butyl-3-hydroxy-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 BHH "Create component" 2002-06-25 RCSB BHH "Modify descriptor" 2011-06-04 RCSB #