data_95E # _chem_comp.id 95E _chem_comp.name Ethambutol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H24 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-21 _chem_comp.pdbx_modified_date 2018-05-25 _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 204.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 95E _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 5NR3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 95E C2 C1 C 0 1 N N N 24.990 5.984 -8.149 -3.371 1.256 -0.913 C2 95E 1 95E O12 O1 O 0 1 N N N 30.282 9.454 -8.262 3.741 1.999 -0.250 O12 95E 2 95E C11 C2 C 0 1 N N N 29.639 10.579 -7.647 3.371 1.256 0.913 C11 95E 3 95E C10 C3 C 0 1 N N S 28.346 10.815 -8.407 3.030 -0.181 0.513 C10 95E 4 95E C13 C4 C 0 1 N N N 28.327 12.215 -9.028 4.207 -0.791 -0.251 C13 95E 5 95E C14 C5 C 0 1 N N N 28.090 13.322 -8.020 3.918 -2.265 -0.542 C14 95E 6 95E N9 N1 N 0 1 N N N 27.213 10.578 -7.497 1.837 -0.181 -0.344 N9 95E 7 95E C8 C6 C 0 1 N N N 26.012 10.448 -8.338 0.609 -0.181 0.463 C8 95E 8 95E C7 C7 C 0 1 N N N 25.361 9.086 -8.156 -0.609 -0.181 -0.463 C7 95E 9 95E N6 N2 N 0 1 N N N 26.097 8.039 -8.834 -1.837 -0.181 0.344 N6 95E 10 95E C3 C8 C 0 1 N N S 25.395 6.865 -9.325 -3.030 -0.181 -0.513 C3 95E 11 95E O1 O2 O 0 1 N N N 25.839 6.255 -7.027 -3.741 1.999 0.250 O1 95E 12 95E C4 C9 C 0 1 N N N 26.274 6.083 -10.298 -4.207 -0.791 0.251 C4 95E 13 95E C5 C10 C 0 1 N N N 26.331 6.746 -11.659 -3.918 -2.265 0.542 C5 95E 14 95E H1 H1 H 0 1 N N N 23.945 6.195 -7.877 -2.501 1.719 -1.379 H1 95E 15 95E H2 H2 H 0 1 N N N 25.088 4.926 -8.434 -4.201 1.249 -1.619 H2 95E 16 95E H3 H3 H 0 1 N N N 31.100 9.272 -7.814 3.971 2.921 -0.071 H3 95E 17 95E H4 H4 H 0 1 N N N 30.285 11.467 -7.713 4.201 1.249 1.619 H4 95E 18 95E H5 H5 H 0 1 N N N 29.423 10.361 -6.591 2.501 1.719 1.379 H5 95E 19 95E H6 H6 H 0 1 N N N 28.296 10.083 -9.226 2.834 -0.771 1.409 H6 95E 20 95E H7 H7 H 0 1 N N N 29.296 12.392 -9.517 4.347 -0.256 -1.190 H7 95E 21 95E H8 H8 H 0 1 N N N 27.525 12.251 -9.780 5.112 -0.710 0.351 H8 95E 22 95E H9 H9 H 0 1 N N N 28.089 14.294 -8.535 3.778 -2.800 0.398 H9 95E 23 95E H10 H10 H 0 1 N N N 27.119 13.168 -7.528 3.013 -2.345 -1.144 H10 95E 24 95E H11 H11 H 0 1 N N N 28.890 13.308 -7.265 4.756 -2.699 -1.086 H11 95E 25 95E H12 H12 H 0 1 N N N 27.360 9.738 -6.975 1.850 0.600 -0.982 H12 95E 26 95E H14 H14 H 0 1 N N N 26.297 10.572 -9.393 0.588 -1.071 1.092 H14 95E 27 95E H15 H15 H 0 1 N N N 25.291 11.231 -8.059 0.588 0.709 1.092 H15 95E 28 95E H16 H16 H 0 1 N N N 24.340 9.123 -8.563 -0.588 0.709 -1.092 H16 95E 29 95E H17 H17 H 0 1 N N N 25.319 8.853 -7.082 -0.588 -1.071 -1.092 H17 95E 30 95E H18 H18 H 0 1 N N N 26.793 7.714 -8.194 -1.850 0.600 0.982 H18 95E 31 95E H20 H20 H 0 1 N N N 24.484 7.179 -9.855 -2.834 -0.771 -1.409 H20 95E 32 95E H21 H21 H 0 1 N N N 25.584 5.704 -6.296 -3.971 2.921 0.071 H21 95E 33 95E H22 H22 H 0 1 N N N 25.864 5.069 -10.413 -4.347 -0.256 1.190 H22 95E 34 95E H23 H23 H 0 1 N N N 27.293 6.022 -9.888 -5.112 -0.710 -0.351 H23 95E 35 95E H24 H24 H 0 1 N N N 26.972 6.154 -12.329 -3.778 -2.800 -0.398 H24 95E 36 95E H25 H25 H 0 1 N N N 25.317 6.806 -12.080 -3.013 -2.345 1.144 H25 95E 37 95E H26 H26 H 0 1 N N N 26.746 7.760 -11.556 -4.756 -2.699 1.086 H26 95E 38 # 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 95E C5 C4 SING N N 1 95E C4 C3 SING N N 2 95E C3 N6 SING N N 3 95E C3 C2 SING N N 4 95E C13 C10 SING N N 5 95E C13 C14 SING N N 6 95E N6 C7 SING N N 7 95E C10 C11 SING N N 8 95E C10 N9 SING N N 9 95E C8 C7 SING N N 10 95E C8 N9 SING N N 11 95E O12 C11 SING N N 12 95E C2 O1 SING N N 13 95E C2 H1 SING N N 14 95E C2 H2 SING N N 15 95E O12 H3 SING N N 16 95E C11 H4 SING N N 17 95E C11 H5 SING N N 18 95E C10 H6 SING N N 19 95E C13 H7 SING N N 20 95E C13 H8 SING N N 21 95E C14 H9 SING N N 22 95E C14 H10 SING N N 23 95E C14 H11 SING N N 24 95E N9 H12 SING N N 25 95E C8 H14 SING N N 26 95E C8 H15 SING N N 27 95E C7 H16 SING N N 28 95E C7 H17 SING N N 29 95E N6 H18 SING N N 30 95E C3 H20 SING N N 31 95E O1 H21 SING N N 32 95E C4 H22 SING N N 33 95E C4 H23 SING N N 34 95E C5 H24 SING N N 35 95E C5 H25 SING N N 36 95E C5 H26 SING N N 37 # 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 95E InChI InChI 1.03 "InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1" 95E InChIKey InChI 1.03 AEUTYOVWOVBAKS-UWVGGRQHSA-N 95E SMILES_CANONICAL CACTVS 3.385 "CC[C@@H](CO)NCCN[C@@H](CC)CO" 95E SMILES CACTVS 3.385 "CC[CH](CO)NCCN[CH](CC)CO" 95E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@@H](CO)NCCN[C@@H](CC)CO" 95E SMILES "OpenEye OEToolkits" 2.0.6 "CCC(CO)NCCNC(CC)CO" # 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 95E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[2-[[(2~{S})-1-oxidanylbutan-2-yl]amino]ethylamino]butan-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 95E "Create component" 2017-04-21 EBI 95E "Other modification" 2017-10-12 EBI 95E "Initial release" 2018-05-30 RCSB #