data_AZF # _chem_comp.id AZF _chem_comp.name AZAFAGOMINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C5 H12 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-10-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 148.160 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AZF _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 2J7H _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 AZF O4 O4 O 0 1 N N N -1.630 10.658 6.733 1.035 -2.019 3.505 O4 AZF 1 AZF C4 C4 C 0 1 N N R -1.136 10.632 8.081 0.342 -1.618 2.323 C4 AZF 2 AZF C3 C3 C 0 1 N N R -0.317 11.908 8.423 1.366 -0.994 1.371 C3 AZF 3 AZF O3 O3 O 0 1 N N N 0.815 12.056 7.566 1.769 0.269 1.895 O3 AZF 4 AZF C2 C2 C 0 1 N N N 0.182 11.981 9.874 0.756 -0.797 -0.016 C2 AZF 5 AZF N N N 0 1 N N N -0.837 11.463 10.800 0.188 -2.044 -0.527 N AZF 6 AZF C5 C5 C 0 1 N N R -2.302 10.536 9.062 -0.331 -2.836 1.662 C5 AZF 7 AZF C6 C6 C 0 1 N N N -3.241 9.371 8.777 -1.475 -3.382 2.520 C6 AZF 8 AZF O6 O6 O 0 1 N N N -2.513 8.150 8.959 -2.049 -4.486 1.848 O6 AZF 9 AZF N2 N2 N 0 1 N N N -1.676 10.419 10.379 -0.876 -2.476 0.344 N2 AZF 10 AZF H4 H4 H 0 1 N N N -2.131 9.878 6.524 1.674 -1.317 3.700 H4 AZF 11 AZF HA HA H 0 1 N N N -0.470 9.742 8.168 -0.404 -0.872 2.625 HA AZF 12 AZF H3 H3 H 0 1 N N N -1.048 12.736 8.269 2.265 -1.620 1.311 H3 AZF 13 AZF H5 H5 H 0 1 N N N -2.961 11.432 8.981 0.401 -3.649 1.557 H5 AZF 14 AZF HB HB H 0 1 N N N 1.316 12.836 7.775 2.289 0.703 1.201 HB AZF 15 AZF H2C1 1H2C H 0 0 N N N 0.505 13.012 10.149 -0.001 -0.001 0.004 H2C1 AZF 16 AZF H2C2 2H2C H 0 0 N N N 1.160 11.460 10.002 1.535 -0.445 -0.703 H2C2 AZF 17 AZF H H H 0 1 N N N -1.416 12.240 11.118 -0.202 -1.874 -1.454 H AZF 18 AZF H2 H2 H 0 1 N N N -1.166 9.537 10.431 -1.322 -3.295 -0.069 H2 AZF 19 AZF H6C1 1H6C H 0 0 N N N -3.718 9.440 7.772 -2.229 -2.610 2.661 H6C1 AZF 20 AZF H6C2 2H6C H 0 0 N N N -4.172 9.411 9.389 -1.088 -3.705 3.485 H6C2 AZF 21 AZF H6 H6 H 0 1 N N N -3.099 7.423 8.781 -1.352 -4.878 1.294 H6 AZF 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 AZF O4 C4 SING N N 1 AZF O4 H4 SING N N 2 AZF C4 C3 SING N N 3 AZF C4 C5 SING N N 4 AZF C4 HA SING N N 5 AZF C3 O3 SING N N 6 AZF C3 C2 SING N N 7 AZF C3 H3 SING N N 8 AZF O3 HB SING N N 9 AZF C2 N SING N N 10 AZF C2 H2C1 SING N N 11 AZF C2 H2C2 SING N N 12 AZF N N2 SING N N 13 AZF N H SING N N 14 AZF C5 C6 SING N N 15 AZF C5 N2 SING N N 16 AZF C5 H5 SING N N 17 AZF C6 O6 SING N N 18 AZF C6 H6C1 SING N N 19 AZF C6 H6C2 SING N N 20 AZF O6 H6 SING N N 21 AZF N2 H2 SING N N 22 # 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 AZF SMILES ACDLabs 10.04 "OC1C(NNCC1O)CO" AZF SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1NNC[C@@H](O)[C@@H]1O" AZF SMILES CACTVS 3.341 "OC[CH]1NNC[CH](O)[CH]1O" AZF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]([C@@H]([C@H](NN1)CO)O)O" AZF SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C(NN1)CO)O)O" AZF InChI InChI 1.03 "InChI=1S/C5H12N2O3/c8-2-3-5(10)4(9)1-6-7-3/h3-10H,1-2H2/t3-,4-,5-/m1/s1" AZF InChIKey InChI 1.03 PPPMSBCQTLJPKM-UOWFLXDJSA-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 AZF "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,4R,5R)-3-(hydroxymethyl)hexahydropyridazine-4,5-diol" AZF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,4R,5R)-3-(hydroxymethyl)-1,2-diazinane-4,5-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 AZF "Create component" 2006-10-08 RCSB AZF "Modify descriptor" 2011-06-04 RCSB #