data_PA2 # _chem_comp.id PA2 _chem_comp.name "PAROMOMYCIN (RING 2)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H14 N2 O2" _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 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 146.188 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PA2 _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 1PBR _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 PA2 C1 C1 C 0 1 N N R 0.234 -5.603 41.991 -1.273 -0.311 -0.416 C1 PA2 1 PA2 N1 N1 N 0 1 N N N -0.524 -6.518 41.118 -2.482 0.191 -1.082 N1 PA2 2 PA2 C2 C2 C 0 1 N N S 1.002 -4.515 41.181 -0.034 0.235 -1.127 C2 PA2 3 PA2 O2 O2 O 0 1 N N N 1.915 -5.124 40.271 -0.039 -0.193 -2.490 O2 PA2 4 PA2 C3 C3 C 0 1 N N S 1.804 -3.570 42.123 1.224 -0.287 -0.432 C3 PA2 5 PA2 O3 O3 O 0 1 N N N 2.358 -2.480 41.328 2.382 0.223 -1.097 O3 PA2 6 PA2 C4 C4 C 0 1 N N N 0.911 -2.980 43.263 1.230 0.171 1.026 C4 PA2 7 PA2 C5 C5 C 0 1 N N S 0.105 -4.076 44.031 -0.009 -0.375 1.737 C5 PA2 8 PA2 N5 N5 N 0 1 N N N -0.804 -3.480 45.035 -0.003 0.065 3.139 N5 PA2 9 PA2 C6 C6 C 0 1 N N N -0.710 -4.949 43.042 -1.268 0.147 1.043 C6 PA2 10 PA2 H1 H1 H 0 1 N N N 1.001 -6.211 42.524 -1.263 -1.400 -0.454 H1 PA2 11 PA2 HN11 1HN1 H 0 0 N N N -1.026 -7.230 41.648 -3.270 -0.193 -0.582 HN11 PA2 12 PA2 HN12 2HN1 H 0 0 N N N 0.080 -6.941 40.413 -2.502 1.188 -0.933 HN12 PA2 13 PA2 H2 H2 H 0 1 N N N 0.241 -3.920 40.622 -0.044 1.324 -1.089 H2 PA2 14 PA2 HO2 HO2 H 0 1 N N N 2.383 -4.460 39.777 0.756 0.172 -2.901 HO2 PA2 15 PA2 H3 H3 H 0 1 N N N 2.614 -4.164 42.606 1.234 -1.376 -0.471 H3 PA2 16 PA2 HO3 HO3 H 0 1 N N N 2.847 -1.903 41.902 3.151 -0.129 -0.629 HO3 PA2 17 PA2 H41 1H4 H 0 1 N N N 1.517 -2.364 43.967 1.220 1.260 1.065 H41 PA2 18 PA2 H42 2H4 H 0 1 N N N 0.232 -2.188 42.868 2.127 -0.201 1.521 H42 PA2 19 PA2 H5 H5 H 0 1 N N N 0.844 -4.717 44.565 0.001 -1.464 1.699 H5 PA2 20 PA2 HN51 1HN5 H 0 0 N N N -1.330 -4.195 45.536 0.839 -0.300 3.555 HN51 PA2 21 PA2 HN52 2HN5 H 0 0 N N N -1.424 -2.788 44.612 0.091 1.069 3.126 HN52 PA2 22 PA2 H61 1H6 H 0 1 N N N -1.532 -4.371 42.559 -2.151 -0.241 1.550 H61 PA2 23 PA2 H62 2H6 H 0 1 N N N -1.330 -5.708 43.572 -1.278 1.237 1.081 H62 PA2 24 # 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 PA2 C1 N1 SING N N 1 PA2 C1 C2 SING N N 2 PA2 C1 C6 SING N N 3 PA2 C1 H1 SING N N 4 PA2 N1 HN11 SING N N 5 PA2 N1 HN12 SING N N 6 PA2 C2 O2 SING N N 7 PA2 C2 C3 SING N N 8 PA2 C2 H2 SING N N 9 PA2 O2 HO2 SING N N 10 PA2 C3 O3 SING N N 11 PA2 C3 C4 SING N N 12 PA2 C3 H3 SING N N 13 PA2 O3 HO3 SING N N 14 PA2 C4 C5 SING N N 15 PA2 C4 H41 SING N N 16 PA2 C4 H42 SING N N 17 PA2 C5 N5 SING N N 18 PA2 C5 C6 SING N N 19 PA2 C5 H5 SING N N 20 PA2 N5 HN51 SING N N 21 PA2 N5 HN52 SING N N 22 PA2 C6 H61 SING N N 23 PA2 C6 H62 SING N N 24 # 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 PA2 SMILES ACDLabs 10.04 "OC1CC(N)CC(N)C1O" PA2 SMILES_CANONICAL CACTVS 3.341 "N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O)C1" PA2 SMILES CACTVS 3.341 "N[CH]1C[CH](N)[CH](O)[CH](O)C1" PA2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H](C[C@@H]([C@H]([C@@H]1N)O)O)N" PA2 SMILES "OpenEye OEToolkits" 1.5.0 "C1C(CC(C(C1N)O)O)N" PA2 InChI InChI 1.03 "InChI=1S/C6H14N2O2/c7-3-1-4(8)6(10)5(9)2-3/h3-6,9-10H,1-2,7-8H2/t3-,4+,5-,6-/m0/s1" PA2 InChIKey InChI 1.03 QOLDZWBHLDQIJR-FSIIMWSLSA-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 PA2 "SYSTEMATIC NAME" ACDLabs 10.04 "(1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol" PA2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PA2 "Create component" 1999-07-08 RCSB PA2 "Modify descriptor" 2011-06-04 RCSB #