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 
# 
