data_Y5E
# 
_chem_comp.id                                    Y5E 
_chem_comp.name                                  mepyramine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H23 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "~{N}'-[(4-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-~{N}'-pyridin-2-yl-ethane-1,2-diamine" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-21 
_chem_comp.pdbx_modified_date                    2024-01-12 
_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                        285.384 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y5E 
_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        8X63 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
Y5E C10 C1  C 0 1 N N N N N N 136.965 132.456 172.058 -3.104 1.088  -0.305 C10 Y5E 1  
Y5E C13 C2  C 0 1 N N N N N N 135.765 130.597 171.128 -3.224 3.389  0.439  C13 Y5E 2  
Y5E C15 C3  C 0 1 Y N N N N N 137.956 135.208 175.441 -0.312 -2.420 -0.751 C15 Y5E 3  
Y5E C17 C4  C 0 1 Y N N N N N 138.008 137.487 176.110 -1.402 -4.146 0.476  C17 Y5E 4  
Y5E C20 C5  C 0 1 Y N N N N N 136.403 135.704 170.636 2.211  -0.479 -0.802 C20 Y5E 5  
Y5E C21 C6  C 0 1 Y N N N N N 135.732 136.661 169.875 3.467  -0.256 -0.271 C21 Y5E 6  
Y5E C01 C7  C 0 1 N N N N N N 135.484 138.339 167.341 5.940  0.117  0.754  C01 Y5E 7  
Y5E C03 C8  C 0 1 Y N N N N N 136.405 137.792 169.434 3.799  1.000  0.216  C03 Y5E 8  
Y5E C04 C9  C 0 1 Y N N N N N 137.744 137.966 169.747 2.869  2.028  0.169  C04 Y5E 9  
Y5E C05 C10 C 0 1 Y N N N N N 138.414 137.013 170.511 1.615  1.799  -0.362 C05 Y5E 10 
Y5E C06 C11 C 0 1 Y N N N N N 137.742 135.878 170.951 1.286  0.547  -0.847 C06 Y5E 11 
Y5E C07 C12 C 0 1 N N N N N N 138.478 134.820 171.793 -0.082 0.302  -1.432 C07 Y5E 12 
Y5E C09 C13 C 0 1 N N N N N N 136.977 133.394 173.296 -1.764 0.840  0.390  C09 Y5E 13 
Y5E C12 C14 C 0 1 N N N N N N 137.007 130.315 173.159 -5.257 2.163  -0.038 C12 Y5E 14 
Y5E C14 C15 C 0 1 Y N N N N N 137.865 135.628 174.126 -1.123 -1.499 -0.095 C14 Y5E 15 
Y5E C16 C16 C 0 1 Y N N N N N 138.031 136.144 176.474 -0.454 -3.765 -0.465 C16 Y5E 16 
Y5E C18 C17 C 0 1 Y N N N N N 137.913 137.843 174.772 -2.177 -3.180 1.085  C18 Y5E 17 
Y5E N08 N1  N 0 1 N N N N N N 137.782 134.615 173.055 -0.992 -0.144 -0.374 N08 Y5E 18 
Y5E N11 N2  N 0 1 N N N N N N 136.183 131.243 172.379 -3.878 2.074  0.461  N11 Y5E 19 
Y5E N19 N3  N 0 1 Y N N N N N 137.842 136.919 173.819 -2.020 -1.903 0.791  N19 Y5E 20 
Y5E O02 O1  O 0 1 N N N N N N 135.724 138.752 168.664 5.034  1.222  0.738  O02 Y5E 21 
Y5E H1  H1  H 0 1 N N N N N N 137.996 132.172 171.801 -2.926 1.468  -1.311 H1  Y5E 22 
Y5E H2  H2  H 0 1 N N N N N N 136.504 132.977 171.206 -3.662 0.154  -0.363 H2  Y5E 23 
Y5E H3  H3  H 0 1 N N N N N N 135.182 129.693 171.358 -3.139 3.735  -0.591 H3  Y5E 24 
Y5E H4  H4  H 0 1 N N N N N N 135.145 131.294 170.545 -3.818 4.100  1.014  H4  Y5E 25 
Y5E H5  H5  H 0 1 N N N N N N 136.655 130.320 170.543 -2.230 3.307  0.878  H5  Y5E 26 
Y5E H6  H6  H 0 1 N N N N N N 137.969 134.152 175.669 0.415  -2.088 -1.478 H6  Y5E 27 
Y5E H7  H7  H 0 1 N N N N N N 138.064 138.253 176.869 -1.537 -5.189 0.722  H7  Y5E 28 
Y5E H8  H8  H 0 1 N N N N N N 135.878 134.825 170.981 1.953  -1.456 -1.185 H8  Y5E 29 
Y5E H9  H9  H 0 1 N N N N N N 134.690 136.522 169.629 4.189  -1.058 -0.236 H9  Y5E 30 
Y5E H10 H10 H 0 1 N N N N N N 134.951 139.134 166.799 5.514  -0.694 1.344  H10 Y5E 31 
Y5E H11 H11 H 0 1 N N N N N N 136.442 138.134 166.841 6.111  -0.226 -0.266 H11 Y5E 32 
Y5E H12 H12 H 0 1 N N N N N N 134.871 137.426 167.348 6.886  0.430  1.196  H12 Y5E 33 
Y5E H13 H13 H 0 1 N N N N N N 138.269 138.843 169.398 3.125  3.006  0.548  H13 Y5E 34 
Y5E H14 H14 H 0 1 N N N N N N 139.455 137.156 170.761 0.890  2.599  -0.399 H14 Y5E 35 
Y5E H15 H15 H 0 1 N N N N N N 138.512 133.871 171.237 -0.460 1.225  -1.872 H15 Y5E 36 
Y5E H16 H16 H 0 1 N N N N N N 139.503 135.164 171.994 -0.015 -0.467 -2.202 H16 Y5E 37 
Y5E H17 H17 H 0 1 N N N N N N 135.943 133.689 173.529 -1.206 1.774  0.448  H17 Y5E 38 
Y5E H18 H18 H 0 1 N N N N N N 137.404 132.849 174.151 -1.942 0.460  1.396  H18 Y5E 39 
Y5E H19 H19 H 0 1 N N N N N N 137.320 130.800 174.096 -5.740 1.191  0.054  H19 Y5E 40 
Y5E H20 H20 H 0 1 N N N N N N 136.423 129.412 173.391 -5.808 2.900  0.547  H20 Y5E 41 
Y5E H21 H21 H 0 1 N N N N N N 137.897 130.036 172.576 -5.245 2.465  -1.085 H21 Y5E 42 
Y5E H22 H22 H 0 1 N N N N N N 138.104 135.840 177.508 0.159  -4.503 -0.962 H22 Y5E 43 
Y5E H23 H23 H 0 1 N N N N N N 137.896 138.888 174.501 -2.915 -3.472 1.816  H23 Y5E 44 
# 
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 
Y5E C01 O02 SING N N 1  
Y5E O02 C03 SING N N 2  
Y5E C03 C04 DOUB Y N 3  
Y5E C03 C21 SING Y N 4  
Y5E C04 C05 SING Y N 5  
Y5E C21 C20 DOUB Y N 6  
Y5E C05 C06 DOUB Y N 7  
Y5E C20 C06 SING Y N 8  
Y5E C06 C07 SING N N 9  
Y5E C13 N11 SING N N 10 
Y5E C07 N08 SING N N 11 
Y5E C10 N11 SING N N 12 
Y5E C10 C09 SING N N 13 
Y5E N11 C12 SING N N 14 
Y5E N08 C09 SING N N 15 
Y5E N08 C14 SING N N 16 
Y5E N19 C14 DOUB Y N 17 
Y5E N19 C18 SING Y N 18 
Y5E C14 C15 SING Y N 19 
Y5E C18 C17 DOUB Y N 20 
Y5E C15 C16 DOUB Y N 21 
Y5E C17 C16 SING Y N 22 
Y5E C10 H1  SING N N 23 
Y5E C10 H2  SING N N 24 
Y5E C13 H3  SING N N 25 
Y5E C13 H4  SING N N 26 
Y5E C13 H5  SING N N 27 
Y5E C15 H6  SING N N 28 
Y5E C17 H7  SING N N 29 
Y5E C20 H8  SING N N 30 
Y5E C21 H9  SING N N 31 
Y5E C01 H10 SING N N 32 
Y5E C01 H11 SING N N 33 
Y5E C01 H12 SING N N 34 
Y5E C04 H13 SING N N 35 
Y5E C05 H14 SING N N 36 
Y5E C07 H15 SING N N 37 
Y5E C07 H16 SING N N 38 
Y5E C09 H17 SING N N 39 
Y5E C09 H18 SING N N 40 
Y5E C12 H19 SING N N 41 
Y5E C12 H20 SING N N 42 
Y5E C12 H21 SING N N 43 
Y5E C16 H22 SING N N 44 
Y5E C18 H23 SING N N 45 
# 
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 
Y5E InChI            InChI                1.06  "InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3" 
Y5E InChIKey         InChI                1.06  YECBIJXISLIIDS-UHFFFAOYSA-N                                                                            
Y5E SMILES_CANONICAL CACTVS               3.385 "COc1ccc(CN(CCN(C)C)c2ccccn2)cc1"                                                                      
Y5E SMILES           CACTVS               3.385 "COc1ccc(CN(CCN(C)C)c2ccccn2)cc1"                                                                      
Y5E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)CCN(Cc1ccc(cc1)OC)c2ccccn2"                                                                      
Y5E SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)CCN(Cc1ccc(cc1)OC)c2ccccn2"                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           Y5E 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}'-[(4-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-~{N}'-pyridin-2-yl-ethane-1,2-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Y5E "Create component" 2023-11-21 PDBJ 
Y5E "Initial release"  2024-01-17 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      Y5E 
_pdbx_chem_comp_synonyms.name         "~{N}'-[(4-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-~{N}'-pyridin-2-yl-ethane-1,2-diamine" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
