data_ECG
#

_chem_comp.id                                   ECG
_chem_comp.name                                 "3-HYDROXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H17 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "ECGONINE METHYL ESTER"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2005-08-11
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       199.247
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ECG
_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       2AJY
_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
ECG  C21   C21   C  0  1  N  N  N  15.309  -3.698  31.700  -2.624   0.891  -0.079  C21   ECG   1  
ECG  C24   C24   C  0  1  N  N  S  16.579  -3.157  32.403  -1.678   0.223  -1.104  C24   ECG   2  
ECG  C26   C26   C  0  1  N  N  N  17.053  -4.067  33.623  -0.443   1.124  -1.262  C26   ECG   3  
ECG  C29   C29   C  0  1  N  N  S  17.394  -5.565  33.208   0.076   1.501   0.128  C29   ECG   4  
ECG  O1    O1    O  0  1  N  N  N  18.251  -6.140  34.181   1.302   2.223  -0.003  O1    ECG   5  
ECG  C18   C18   C  0  1  N  N  N  15.856  -4.653  30.594  -2.163   0.354   1.292  C18   ECG   6  
ECG  C10   C10   C  0  1  N  N  R  17.418  -4.597  30.719  -0.968  -0.610   0.962  C10   ECG   7  
ECG  N12   N12   N  0  1  N  N  N  17.604  -3.227  31.329  -1.228  -1.031  -0.443  N12   ECG   8  
ECG  C8    C8    C  0  1  N  N  R  18.051  -5.659  31.741   0.318   0.232   0.951  C8    ECG   9  
ECG  C6    C6    C  0  1  N  N  N  19.598  -5.451  31.729   1.438  -0.565   0.333  C6    ECG  10  
ECG  O5    O5    O  0  1  N  N  N  20.306  -6.656  31.752   2.661  -0.023   0.214  O5    ECG  11  
ECG  C1    C1    C  0  1  N  N  N  21.758  -6.630  31.749   3.740  -0.791  -0.382  C1    ECG  12  
ECG  O7    O7    O  0  1  N  N  N  20.099  -4.315  31.710   1.235  -1.690  -0.056  O7    ECG  13  
ECG  C14   C14   C  0  1  N  N  N  17.564  -2.094  30.319  -2.396  -1.921  -0.408  C14   ECG  14  
ECG  H211  1H21  H  0  0  N  N  N  14.686  -2.892  31.285  -2.519   1.975  -0.117  H211  ECG  15  
ECG  H212  2H21  H  0  0  N  N  N  14.662  -4.237  32.407  -3.657   0.602  -0.272  H212  ECG  16  
ECG  H24   H24   H  0  1  N  N  N  16.406  -2.157  32.828  -2.172   0.032  -2.057  H24   ECG  17  
ECG  H261  1H26  H  0  0  N  N  N  16.218  -4.111  34.338  -0.718   2.028  -1.806  H261  ECG  18  
ECG  H262  2H26  H  0  0  N  N  N  17.960  -3.617  34.053   0.332   0.588  -1.809  H262  ECG  19  
ECG  H29   H29   H  0  1  N  N  N  16.451  -6.129  33.166  -0.660   2.126   0.634  H29   ECG  20  
ECG  HO1   HO1   H  0  1  N  N  N  19.115  -6.269  33.807   1.107   3.013  -0.526  HO1   ECG  21  
ECG  H181  1H18  H  0  0  N  N  N  15.519  -4.346  29.593  -1.832   1.175   1.928  H181  ECG  22  
ECG  H182  2H18  H  0  0  N  N  N  15.489  -5.679  30.749  -2.970  -0.198   1.773  H182  ECG  23  
ECG  H10   H10   H  0  1  N  N  N  17.899  -4.807  29.752  -0.915  -1.452   1.652  H10   ECG  24  
ECG  H8    H8    H  0  1  N  N  N  17.824  -6.687  31.420   0.584   0.504   1.972  H8    ECG  25  
ECG  H11   1H1   H  0  1  N  N  N  22.141  -7.522  32.267   3.908  -1.695   0.203  H11   ECG  26  
ECG  H12   2H1   H  0  1  N  N  N  22.109  -5.725  32.267   3.472  -1.062  -1.403  H12   ECG  27  
ECG  H13   3H1   H  0  1  N  N  N  22.123  -6.623  30.711   4.650  -0.191  -0.392  H13   ECG  28  
ECG  H141  1H14  H  0  0  N  N  N  16.656  -2.183  29.704  -3.251  -1.383   0.000  H141  ECG  29  
ECG  H142  2H14  H  0  0  N  N  N  18.452  -2.148  29.672  -2.626  -2.258  -1.419  H142  ECG  30  
ECG  H143  3H14  H  0  0  N  N  N  17.554  -1.130  30.849  -2.176  -2.784   0.221  H143  ECG  31  
#   #
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
ECG  C21  C24   SING  N  N   1  
ECG  C21  C18   SING  N  N   2  
ECG  C21  H211  SING  N  N   3  
ECG  C21  H212  SING  N  N   4  
ECG  C24  C26   SING  N  N   5  
ECG  C24  N12   SING  N  N   6  
ECG  C24  H24   SING  N  N   7  
ECG  C26  C29   SING  N  N   8  
ECG  C26  H261  SING  N  N   9  
ECG  C26  H262  SING  N  N  10  
ECG  C29  O1    SING  N  N  11  
ECG  C29  C8    SING  N  N  12  
ECG  C29  H29   SING  N  N  13  
ECG  O1   HO1   SING  N  N  14  
ECG  C18  C10   SING  N  N  15  
ECG  C18  H181  SING  N  N  16  
ECG  C18  H182  SING  N  N  17  
ECG  C10  N12   SING  N  N  18  
ECG  C10  C8    SING  N  N  19  
ECG  C10  H10   SING  N  N  20  
ECG  N12  C14   SING  N  N  21  
ECG  C8   C6    SING  N  N  22  
ECG  C8   H8    SING  N  N  23  
ECG  C6   O5    SING  N  N  24  
ECG  C6   O7    DOUB  N  N  25  
ECG  O5   C1    SING  N  N  26  
ECG  C1   H11   SING  N  N  27  
ECG  C1   H12   SING  N  N  28  
ECG  C1   H13   SING  N  N  29  
ECG  C14  H141  SING  N  N  30  
ECG  C14  H142  SING  N  N  31  
ECG  C14  H143  SING  N  N  32  
#   #
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
ECG  SMILES            ACDLabs               10.04  "O=C(OC)C2C1N(C)C(CC1)CC2O"  
ECG  SMILES_CANONICAL  CACTVS                3.341  "COC(=O)[C@H]1[C@@H](O)C[C@@H]2CC[C@H]1N2C"  
ECG  SMILES            CACTVS                3.341  "COC(=O)[CH]1[CH](O)C[CH]2CC[CH]1N2C"  
ECG  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)OC"  
ECG  SMILES            "OpenEye OEToolkits"  1.5.0  "CN1C2CCC1C(C(C2)O)C(=O)OC"  
ECG  InChI             InChI                 1.03   "InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1"  
ECG  InChIKey          InChI                 1.03   QIQNNBXHAYSQRY-UYXSQOIJSA-N  
#   #
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
ECG  "SYSTEMATIC NAME"  ACDLabs               10.04  "methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate"  
ECG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "methyl (1S,3S,4R,5R,8S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
ECG  "Create component"   2005-08-11  RCSB  
ECG  "Modify descriptor"  2011-06-04  RCSB  
ECG  "Modify synonyms"    2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     ECG
_pdbx_chem_comp_synonyms.name        "ECGONINE METHYL ESTER"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
