data_NEB # _chem_comp.id NEB _chem_comp.name 2-DEOXY-D-STREPTAMINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H15 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2012-01-05 _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 163.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NEB _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 ? _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 NEB C1 C1 C 0 1 N N R -2.783 1.981 -1.314 -1.299 0.924 0.327 C1 NEB 1 NEB N1 N1 N 1 1 N N N -3.009 3.432 -1.506 -2.540 1.560 -0.135 N1 NEB 2 NEB C2 C2 C 0 1 N N N -3.942 1.372 -0.533 -0.097 1.742 -0.151 C2 NEB 3 NEB C3 C3 C 0 1 N N S -3.722 -0.120 -0.326 1.195 1.078 0.331 C3 NEB 4 NEB N3 N3 N 0 1 N N N -4.859 -0.639 0.421 2.348 1.863 -0.128 N3 NEB 5 NEB C4 C4 C 0 1 N N R -2.419 -0.350 0.436 1.283 -0.339 -0.239 C4 NEB 6 NEB O4 O4 O 0 1 N N N -2.204 -1.765 0.603 2.490 -0.958 0.210 O4 NEB 7 NEB C5 C5 C 0 1 N N S -1.231 0.261 -0.320 0.082 -1.157 0.239 C5 NEB 8 NEB O5 O5 O 0 1 N N N -0.037 0.119 0.473 0.165 -2.480 -0.293 O5 NEB 9 NEB C6 C6 C 0 1 N N S -1.452 1.745 -0.602 -1.210 -0.494 -0.242 C6 NEB 10 NEB O6 O6 O 0 1 N N N -0.390 2.238 -1.408 -2.333 -1.257 0.204 O6 NEB 11 NEB H1 H1 H 0 1 N N N -2.669 1.521 -2.294 -1.298 0.878 1.416 H1 NEB 12 NEB H11 1H1 H 0 1 N N N -2.173 3.827 -1.986 -2.541 1.602 -1.143 H11 NEB 13 NEB H12 2H1 H 0 1 N N N -3.849 3.555 -2.105 -3.332 1.021 0.180 H12 NEB 14 NEB H13 3H1 H 0 1 N N N -3.142 3.914 -0.592 -2.598 2.495 0.241 H13 NEB 15 NEB H21 1H2 H 0 1 N N N -4.881 1.546 -1.061 -0.099 1.787 -1.240 H21 NEB 16 NEB H22 2H2 H 0 1 N N N -4.026 1.863 0.448 -0.161 2.751 0.255 H22 NEB 17 NEB H3 H3 H 0 1 N N N -3.678 -0.655 -1.284 1.196 1.033 1.420 H3 NEB 18 NEB H31 1H3 H 0 1 N N N -5.691 -0.555 -0.133 3.215 1.446 0.177 H31 NEB 19 NEB H32 2H3 H 0 1 N N N -4.966 -0.090 1.248 2.334 1.975 -1.131 H32 NEB 20 NEB H4 H4 H 0 1 N N N -2.514 0.147 1.410 1.282 -0.294 -1.328 H4 NEB 21 NEB HO4 HO4 H 0 1 N N N -1.393 -1.908 1.077 2.613 -1.861 -0.113 HO4 NEB 22 NEB H5 H5 H 0 1 N N N -1.180 -0.242 -1.300 0.083 -1.202 1.328 H5 NEB 23 NEB HO5 HO5 H 0 1 N N N 0.698 0.497 0.005 0.961 -2.962 -0.029 HO5 NEB 24 NEB H6 H6 H 0 1 N N N -1.399 2.248 0.358 -1.212 -0.448 -1.332 H6 NEB 25 NEB HO6 HO6 H 0 1 N N N 0.457 2.054 -0.992 -2.342 -2.169 -0.120 HO6 NEB 26 # 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 NEB C1 N1 SING N N 1 NEB C1 C2 SING N N 2 NEB C1 C6 SING N N 3 NEB C1 H1 SING N N 4 NEB N1 H11 SING N N 5 NEB N1 H12 SING N N 6 NEB N1 H13 SING N N 7 NEB C2 C3 SING N N 8 NEB C2 H21 SING N N 9 NEB C2 H22 SING N N 10 NEB C3 N3 SING N N 11 NEB C3 C4 SING N N 12 NEB C3 H3 SING N N 13 NEB N3 H31 SING N N 14 NEB N3 H32 SING N N 15 NEB C4 O4 SING N N 16 NEB C4 C5 SING N N 17 NEB C4 H4 SING N N 18 NEB O4 HO4 SING N N 19 NEB C5 O5 SING N N 20 NEB C5 C6 SING N N 21 NEB C5 H5 SING N N 22 NEB O5 HO5 SING N N 23 NEB C6 O6 SING N N 24 NEB C6 H6 SING N N 25 NEB O6 HO6 SING N N 26 # 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 NEB SMILES ACDLabs 10.04 "OC1C(N)CC(C(O)C1O)[NH3+]" NEB InChI InChI 1.03 "InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+1/t2-,3+,4+,5-,6-" NEB InChIKey InChI 1.03 DTFAJAKTSMLKAT-JDCCYXBGSA-O NEB SMILES_CANONICAL CACTVS 3.385 "N[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O" NEB SMILES CACTVS 3.385 "N[CH]1C[CH]([NH3+])[CH](O)[CH](O)[CH]1O" NEB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.5 "C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O)O)O)[NH3+]" NEB SMILES "OpenEye OEToolkits" 1.7.5 "C1C(C(C(C(C1N)O)O)O)[NH3+]" # 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 NEB "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2S,3R,4R,5S)-5-amino-2,3,4-trihydroxycyclohexanaminium" NEB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxy-cyclohexyl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NEB "Create component" 1999-07-08 RCSB NEB "Modify descriptor" 2011-06-04 RCSB NEB "Modify descriptor" 2012-01-05 RCSB NEB "Modify coordinates" 2012-01-05 RCSB #