data_ECO
# 
_chem_comp.id                                    ECO 
_chem_comp.name                                  "ESTRADIOL-6 CARBOXYL-METHYL-OXIME" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H25 N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-10-18 
_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                        359.416 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ECO 
_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        1JNH 
_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 
ECO C1   C1   C 0 1 Y N N 55.496 76.485 32.585 0.146  2.995  0.120  C1   ECO 1  
ECO C2   C2   C 0 1 Y N N 54.722 75.575 33.370 1.418  3.488  -0.098 C2   ECO 2  
ECO C3   C3   C 0 1 Y N N 54.850 74.160 33.160 2.519  2.646  -0.020 C3   ECO 3  
ECO O3   O3   O 0 1 N N N 54.097 73.297 33.929 3.768  3.136  -0.234 O3   ECO 4  
ECO C4   C4   C 0 1 Y N N 55.746 73.645 32.168 2.341  1.305  0.277  C4   ECO 5  
ECO C5   C5   C 0 1 Y N N 56.545 74.545 31.349 1.057  0.808  0.495  C5   ECO 6  
ECO C6   C6   C 0 1 N N N 57.493 73.935 30.279 0.870  -0.628 0.805  C6   ECO 7  
ECO C7   C7   C 0 1 N N N 58.290 75.014 29.434 -0.504 -1.084 1.253  C7   ECO 8  
ECO C8   C8   C 0 1 N N S 58.622 76.318 30.225 -1.528 -0.354 0.378  C8   ECO 9  
ECO C9   C9   C 0 1 N N S 57.260 77.006 30.710 -1.440 1.151  0.655  C9   ECO 10 
ECO C10  C10  C 0 1 Y N N 56.420 76.016 31.564 -0.041 1.642  0.417  C10  ECO 11 
ECO C11  C11  C 0 1 N N N 57.618 78.321 31.500 -2.443 1.936  -0.180 C11  ECO 12 
ECO C12  C12  C 0 1 N N N 58.452 79.352 30.698 -3.876 1.422  0.049  C12  ECO 13 
ECO C13  C13  C 0 1 N N S 59.777 78.729 30.191 -3.889 -0.055 -0.287 C13  ECO 14 
ECO C14  C14  C 0 1 N N S 59.418 77.388 29.351 -2.959 -0.778 0.726  C14  ECO 15 
ECO C15  C15  C 0 1 N N N 60.782 77.064 28.730 -3.300 -2.251 0.479  C15  ECO 16 
ECO C16  C16  C 0 1 N N N 61.202 78.468 28.131 -4.846 -2.230 0.327  C16  ECO 17 
ECO C17  C17  C 0 1 N N S 60.535 79.538 29.075 -5.216 -0.786 -0.118 C17  ECO 18 
ECO O17  O17  O 0 1 N N N 61.560 80.471 29.528 -5.928 -0.816 -1.356 O17  ECO 19 
ECO C18  C18  C 0 1 N N N 60.761 78.525 31.432 -3.363 -0.264 -1.708 C18  ECO 20 
ECO N19  N19  N 0 1 N N N 57.134 72.686 29.849 1.849  -1.467 0.698  N19  ECO 21 
ECO O19  O19  O 0 1 N N N 57.288 71.974 28.573 3.068  -1.059 0.104  O19  ECO 22 
ECO C19  C19  C 0 1 N N N 57.872 72.539 27.435 3.939  -2.192 0.131  C19  ECO 23 
ECO C20  C20  C 0 1 N N N 57.106 72.428 26.103 5.262  -1.823 -0.490 C20  ECO 24 
ECO O20  O20  O 0 1 N N N 56.477 71.345 26.009 6.242  -2.737 -0.574 O20  ECO 25 
ECO O21  O21  O 0 1 N N N 57.799 72.772 25.117 5.440  -0.705 -0.912 O21  ECO 26 
ECO HC1  HC1  H 0 1 N N N 55.378 77.566 32.770 -0.704 3.659  0.058  HC1  ECO 27 
ECO HC2  HC2  H 0 1 N N N 54.029 75.963 34.135 1.556  4.534  -0.330 HC2  ECO 28 
ECO HO3  HO3  H 0 1 N N N 54.182 72.361 33.790 3.945  3.048  -1.181 HO3  ECO 29 
ECO HC4  HC4  H 0 1 N N N 55.821 72.553 32.035 3.195  0.646  0.339  HC4  ECO 30 
ECO HC71 1HC7 H 0 0 N N N 57.745 75.255 28.492 -0.659 -0.825 2.300  HC71 ECO 31 
ECO HC72 2HC7 H 0 0 N N N 59.218 74.569 29.005 -0.601 -2.161 1.118  HC72 ECO 32 
ECO HC8  HC8  H 0 1 N N N 59.266 76.015 31.083 -1.315 -0.546 -0.674 HC8  ECO 33 
ECO HC9  HC9  H 0 1 N N N 56.629 77.278 29.832 -1.678 1.313  1.706  HC9  ECO 34 
ECO H111 1H11 H 0 0 N N N 58.131 78.069 32.458 -2.190 1.832  -1.236 H111 ECO 35 
ECO H112 2H11 H 0 0 N N N 56.692 78.798 31.897 -2.392 2.989  0.096  H112 ECO 36 
ECO H121 1H12 H 0 0 N N N 58.635 80.280 31.289 -4.569 1.956  -0.601 H121 ECO 37 
ECO H122 2H12 H 0 0 N N N 57.862 79.796 29.863 -4.159 1.567  1.092  H122 ECO 38 
ECO H14  H14  H 0 1 N N N 58.662 77.457 28.534 -3.199 -0.498 1.752  H14  ECO 39 
ECO H151 1H15 H 0 0 N N N 60.784 76.218 28.004 -2.828 -2.608 -0.437 H151 ECO 40 
ECO H152 2H15 H 0 0 N N N 61.523 76.604 29.425 -3.005 -2.864 1.330  H152 ECO 41 
ECO H161 1H16 H 0 0 N N N 60.942 78.594 27.054 -5.157 -2.949 -0.430 H161 ECO 42 
ECO H162 2H16 H 0 0 N N N 62.304 78.596 28.014 -5.319 -2.463 1.281  H162 ECO 43 
ECO H17  H17  H 0 1 N N N 59.777 80.189 28.580 -5.815 -0.296 0.650  H17  ECO 44 
ECO H17O OH17 H 0 0 N N N 62.018 80.960 28.854 -6.739 -1.319 -1.200 H17O ECO 45 
ECO H181 1H18 H 0 0 N N N 60.296 77.927 32.250 -2.380 0.198  -1.804 H181 ECO 46 
ECO H182 2H18 H 0 0 N N N 61.715 78.077 31.067 -3.283 -1.332 -1.913 H182 ECO 47 
ECO H183 3H18 H 0 0 N N N 60.926 79.468 32.004 -4.050 0.192  -2.421 H183 ECO 48 
ECO H191 1H19 H 0 0 N N N 58.898 72.122 27.304 4.097  -2.505 1.163  H191 ECO 49 
ECO H192 2H19 H 0 0 N N N 58.104 73.611 27.636 3.489  -3.010 -0.432 H192 ECO 50 
ECO H20  H20  H 0 1 N N N 56.005 71.277 25.188 7.090  -2.500 -0.973 H20  ECO 51 
# 
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 
ECO C1  C2   DOUB Y N 1  
ECO C1  C10  SING Y N 2  
ECO C1  HC1  SING N N 3  
ECO C2  C3   SING Y N 4  
ECO C2  HC2  SING N N 5  
ECO C3  O3   SING N N 6  
ECO C3  C4   DOUB Y N 7  
ECO O3  HO3  SING N N 8  
ECO C4  C5   SING Y N 9  
ECO C4  HC4  SING N N 10 
ECO C5  C6   SING N N 11 
ECO C5  C10  DOUB Y N 12 
ECO C6  C7   SING N N 13 
ECO C6  N19  DOUB N E 14 
ECO C7  C8   SING N N 15 
ECO C7  HC71 SING N N 16 
ECO C7  HC72 SING N N 17 
ECO C8  C9   SING N N 18 
ECO C8  C14  SING N N 19 
ECO C8  HC8  SING N N 20 
ECO C9  C10  SING N N 21 
ECO C9  C11  SING N N 22 
ECO C9  HC9  SING N N 23 
ECO C11 C12  SING N N 24 
ECO C11 H111 SING N N 25 
ECO C11 H112 SING N N 26 
ECO C12 C13  SING N N 27 
ECO C12 H121 SING N N 28 
ECO C12 H122 SING N N 29 
ECO C13 C14  SING N N 30 
ECO C13 C17  SING N N 31 
ECO C13 C18  SING N N 32 
ECO C14 C15  SING N N 33 
ECO C14 H14  SING N N 34 
ECO C15 C16  SING N N 35 
ECO C15 H151 SING N N 36 
ECO C15 H152 SING N N 37 
ECO C16 C17  SING N N 38 
ECO C16 H161 SING N N 39 
ECO C16 H162 SING N N 40 
ECO C17 O17  SING N N 41 
ECO C17 H17  SING N N 42 
ECO O17 H17O SING N N 43 
ECO C18 H181 SING N N 44 
ECO C18 H182 SING N N 45 
ECO C18 H183 SING N N 46 
ECO N19 O19  SING N N 47 
ECO O19 C19  SING N N 48 
ECO C19 C20  SING N N 49 
ECO C19 H191 SING N N 50 
ECO C19 H192 SING N N 51 
ECO C20 O20  SING N N 52 
ECO C20 O21  DOUB N N 53 
ECO O20 H20  SING N N 54 
# 
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 
ECO SMILES           ACDLabs              10.04 O=C(O)CO\N=C4\c1cc(O)ccc1C3CCC2(C(CCC2O)C3C4)C                                                                                                                                                   
ECO InChI            InChI                1.02b InChI=1/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/b21-17+/t13-,14-,16+,18+,20+/m1/s1/f/h24H 
ECO InChIKey         InChI                1.02b AWARIMYXKAIIGO-PGZFVGJKDX                                                                                                                                                                        
ECO SMILES_CANONICAL CACTVS               3.341 C[C@]12CC[C@H]3[C@@H](CC(=N\OCC(O)=O)/c4cc(O)ccc34)[C@@H]1CC[C@@H]2O                                                                                                                             
ECO SMILES           CACTVS               3.341 C[C]12CC[CH]3[CH](CC(=NOCC(O)=O)c4cc(O)ccc34)[CH]1CC[CH]2O                                                                                                                                       
ECO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]12CC[C@@H]3c4ccc(cc4C(=NOCC(=O)O)C[C@H]3[C@@H]1CC[C@@H]2O)O                                                                                                                                 
ECO SMILES           "OpenEye OEToolkits" 1.5.0 CC12CCC3c4ccc(cc4C(=NOCC(=O)O)CC3C1CCC2O)O                                                                                                                                                       
# 
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 
ECO "SYSTEMATIC NAME" ACDLabs              10.04 "({[(6E,9beta,17beta)-3,17-dihydroxyestra-1,3,5(10)-trien-6-ylidene]amino}oxy)acetic acid"                                                      
ECO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxyethanoic acid" 
# 
