data_E09
# 
_chem_comp.id                                    E09 
_chem_comp.name                                  3-HYDROXYMETHYL-5-AZIRIDINYL-1METHYL-2-[1H-INDOLE-4,7-DIONE]-PROPANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-07-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        290.314 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E09 
_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        1GG5 
_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 
E09 C1   C1   C 0 1 N N N 52.154 43.081 43.595 0.102  0.141  -2.984 C1   E09 1  
E09 C2   C2   C 0 1 N N N 53.307 42.619 44.505 -0.787 -0.165 -1.833 C2   E09 2  
E09 C3   C3   C 0 1 Y N N 54.696 42.808 43.989 -0.206 -0.325 -0.486 C3   E09 3  
E09 C4   C4   C 0 1 Y N N 54.931 43.405 42.678 1.163  -0.181 -0.306 C4   E09 4  
E09 C5   C5   C 0 1 N N N 52.414 43.639 42.368 1.434  0.273  -2.797 C5   E09 5  
E09 C6   C6   C 0 1 N N N 53.780 43.844 41.815 2.022  0.117  -1.465 C6   E09 6  
E09 O8   O8   O 0 1 N N N 53.109 42.114 45.615 -1.984 -0.283 -2.001 O8   E09 7  
E09 O9   O9   O 0 1 N N N 53.906 44.349 40.707 3.224  0.238  -1.314 O9   E09 8  
E09 N1   N1   N 0 1 N N N 50.741 42.941 44.027 -0.433 0.292  -4.245 N1   E09 9  
E09 C11  C11  C 0 1 N N N 50.254 41.606 44.464 -0.219 0.563  -5.669 C11  E09 10 
E09 C12  C12  C 0 1 N N N 49.921 42.067 43.127 -1.616 0.289  -5.109 C12  E09 11 
E09 C17  C17  C 0 1 Y N N 56.012 42.489 44.584 -0.757 -0.609 0.777  C17  E09 12 
E09 C18  C18  C 0 1 Y N N 57.006 42.848 43.715 0.263  -0.636 1.668  C18  E09 13 
E09 N19  N19  N 0 1 Y N N 56.392 43.432 42.499 1.426  -0.382 1.017  N19  E09 14 
E09 C20  C20  C 0 1 N N N 56.191 41.858 45.957 -2.214 -0.841 1.084  C20  E09 15 
E09 O21  O21  O 0 1 N N N 55.636 42.675 46.995 -2.837 0.404  1.406  O21  E09 16 
E09 C25  C25  C 0 1 N N N 58.466 42.705 43.896 0.129  -0.905 3.144  C25  E09 17 
E09 C26  C26  C 0 1 N N N 59.259 43.608 44.498 -0.090 0.414  3.885  C26  E09 18 
E09 C7   C7   C 0 1 N N N 60.577 43.205 45.115 -0.226 0.141  5.384  C7   E09 19 
E09 C31  C31  C 0 1 N N N 57.093 43.948 41.319 2.751  -0.325 1.638  C31  E09 20 
E09 O1   O1   O 0 1 N N N 61.352 44.361 45.432 -0.431 1.375  6.077  O1   E09 21 
E09 H51  1H5  H 0 1 N N N 51.505 43.929 41.814 2.072  0.496  -3.640 H51  E09 22 
E09 H111 1H11 H 0 0 N N N 50.747 40.693 44.872 0.020  1.586  -5.959 H111 E09 23 
E09 H112 2H11 H 0 0 N N N 49.657 41.241 45.332 0.244  -0.219 -6.269 H112 E09 24 
E09 H121 1H12 H 0 0 N N N 48.972 42.199 42.556 -2.072 -0.674 -5.338 H121 E09 25 
E09 H122 2H12 H 0 0 N N N 50.053 41.655 42.099 -2.304 1.131  -5.029 H122 E09 26 
E09 H201 1H20 H 0 0 N N N 55.772 40.824 45.986 -2.704 -1.277 0.213  H201 E09 27 
E09 H202 2H20 H 0 0 N N N 57.261 41.619 46.157 -2.304 -1.522 1.930  H202 E09 28 
E09 H21  H21  H 0 1 N N N 55.747 42.281 47.852 -3.766 0.211  1.595  H21  E09 29 
E09 H251 1H25 H 0 0 N N N 58.631 41.733 44.417 -0.721 -1.565 3.317  H251 E09 30 
E09 H252 2H25 H 0 0 N N N 58.898 42.520 42.885 1.038  -1.381 3.511  H252 E09 31 
E09 H261 1H26 H 0 0 N N N 59.455 44.431 43.772 0.760  1.074  3.712  H261 E09 32 
E09 H262 2H26 H 0 0 N N N 58.657 44.128 45.279 -0.999 0.890  3.518  H262 E09 33 
E09 H71  1H7  H 0 1 N N N 60.435 42.543 46.001 -1.077 -0.517 5.558  H71  E09 34 
E09 H72  2H7  H 0 1 N N N 61.139 42.493 44.466 0.682  -0.334 5.751  H72  E09 35 
E09 H311 1H31 H 0 0 N N N 58.199 43.968 41.183 3.204  -1.316 1.620  H311 E09 36 
E09 H312 2H31 H 0 0 N N N 56.673 43.408 40.438 3.382  0.372  1.086  H312 E09 37 
E09 H313 3H31 H 0 0 N N N 56.733 44.992 41.166 2.655  0.011  2.671  H313 E09 38 
E09 HO1  HO1  H 0 1 N N N 62.181 44.107 45.820 -0.512 1.158  7.015  HO1  E09 39 
# 
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 
E09 C1  C2   SING N N 1  
E09 C1  C5   DOUB N N 2  
E09 C1  N1   SING N N 3  
E09 C2  C3   SING N N 4  
E09 C2  O8   DOUB N N 5  
E09 C3  C4   DOUB Y N 6  
E09 C3  C17  SING Y N 7  
E09 C4  C6   SING N N 8  
E09 C4  N19  SING Y N 9  
E09 C5  C6   SING N N 10 
E09 C5  H51  SING N N 11 
E09 C6  O9   DOUB N N 12 
E09 N1  C11  SING N N 13 
E09 N1  C12  SING N N 14 
E09 C11 C12  SING N N 15 
E09 C11 H111 SING N N 16 
E09 C11 H112 SING N N 17 
E09 C12 H121 SING N N 18 
E09 C12 H122 SING N N 19 
E09 C17 C18  DOUB Y N 20 
E09 C17 C20  SING N N 21 
E09 C18 N19  SING Y N 22 
E09 C18 C25  SING N N 23 
E09 N19 C31  SING N N 24 
E09 C20 O21  SING N N 25 
E09 C20 H201 SING N N 26 
E09 C20 H202 SING N N 27 
E09 O21 H21  SING N N 28 
E09 C25 C26  SING N N 29 
E09 C25 H251 SING N N 30 
E09 C25 H252 SING N N 31 
E09 C26 C7   SING N N 32 
E09 C26 H261 SING N N 33 
E09 C26 H262 SING N N 34 
E09 C7  O1   SING N N 35 
E09 C7  H71  SING N N 36 
E09 C7  H72  SING N N 37 
E09 C31 H311 SING N N 38 
E09 C31 H312 SING N N 39 
E09 C31 H313 SING N N 40 
E09 O1  HO1  SING N N 41 
# 
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 
E09 SMILES           ACDLabs              10.04 O=C2c1n(c(c(c1C(=O)C(=C2)N3CC3)CO)CCCO)C                                                                 
E09 InChI            InChI                1.02b InChI=1/C15H18N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h7,18-19H,2-6,8H2,1H3 
E09 InChIKey         InChI                1.02b JCCDRCRHGKFTQS-UHFFFAOYAI                                                                                
E09 SMILES_CANONICAL CACTVS               3.341 Cn1c(CCCO)c(CO)c2C(=O)C(=CC(=O)c12)N3CC3                                                                 
E09 SMILES           CACTVS               3.341 Cn1c(CCCO)c(CO)c2C(=O)C(=CC(=O)c12)N3CC3                                                                 
E09 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1c(c(c2c1C(=O)C=C(C2=O)N3CC3)CO)CCCO                                                                   
E09 SMILES           "OpenEye OEToolkits" 1.5.0 Cn1c(c(c2c1C(=O)C=C(C2=O)N3CC3)CO)CCCO                                                                   
# 
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 
E09 "SYSTEMATIC NAME" ACDLabs              10.04 5-aziridin-1-yl-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methyl-1H-indole-4,7-dione 
E09 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxypropyl)-1-methyl-indole-4,7-dione  
# 
