data_EI3
# 
_chem_comp.id                                    EI3 
_chem_comp.name                                  "5-methyl-2-(5-methylpyridin-2-yl)pyridine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-09-25 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        184.237 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EI3 
_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        5ARB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
EI3 C1   C1   C 0 1 N N N N N N 15.744 -31.176 -18.897 4.971  -0.047 0.001  C1   EI3 1  
EI3 C2   C2   C 0 1 Y N N N N N 16.448 -30.162 -19.766 3.465  0.002  0.001  C2   EI3 2  
EI3 C3   C3   C 0 1 Y N N N N N 15.994 -29.942 -21.051 2.805  1.222  -0.001 C3   EI3 3  
EI3 C4   C4   C 0 1 Y N N N N N 16.627 -29.017 -21.878 1.420  1.224  -0.001 C4   EI3 4  
EI3 C5   C5   C 0 1 Y N N N N N 17.727 -28.333 -21.389 0.742  0.008  0.001  C5   EI3 5  
EI3 N6   N6   N 0 1 Y N N N N N 18.157 -28.587 -20.126 1.411  -1.138 0.002  N6   EI3 6  
EI3 C7   C7   C 0 1 Y N N N N N 17.550 -29.466 -19.311 2.728  -1.168 -0.003 C7   EI3 7  
EI3 C14  C14  C 0 1 Y N N N N N 18.469 -27.336 -22.225 -0.742 -0.008 0.001  C14  EI3 8  
EI3 N15  N15  N 0 1 Y N N N N N 19.711 -26.964 -21.849 -1.411 1.138  -0.000 N15  EI3 9  
EI3 C16  C16  C 0 1 Y N N N N N 20.431 -26.101 -22.550 -2.728 1.168  -0.001 C16  EI3 10 
EI3 C17  C17  C 0 1 Y N N N N N 19.900 -25.516 -23.703 -3.465 -0.002 0.000  C17  EI3 11 
EI3 C18  C18  C 0 1 Y N N N N N 18.629 -25.860 -24.110 -2.805 -1.222 0.002  C18  EI3 12 
EI3 C19  C19  C 0 1 Y N N N N N 17.909 -26.785 -23.371 -1.420 -1.224 -0.003 C19  EI3 13 
EI3 C20  C20  C 0 1 N N N N N N 20.683 -24.520 -24.515 -4.971 0.047  0.001  C20  EI3 14 
EI3 H1   H1   H 0 1 N N N N N N 16.201 -32.166 -19.044 5.335  -0.058 1.029  H1   EI3 15 
EI3 H1A  H1A  H 0 1 N N N N N N 15.838 -30.882 -17.841 5.305  -0.949 -0.511 H1A  EI3 16 
EI3 H1B  H1B  H 0 1 N N N N N N 14.680 -31.219 -19.173 5.364  0.830  -0.514 H1B  EI3 17 
EI3 H3   H3   H 0 1 N N N N N N 15.140 -30.492 -21.418 3.358  2.150  -0.001 H3   EI3 18 
EI3 H4   H4   H 0 1 N N N N N N 16.267 -28.837 -22.880 0.874  2.156  -0.002 H4   EI3 19 
EI3 H7   H7   H 0 1 N N N N N N 17.921 -29.627 -18.309 3.239  -2.119 -0.005 H7   EI3 20 
EI3 H16  H16  H 0 1 N N N N N N 21.431 -25.849 -22.230 -3.239 2.119  -0.001 H16  EI3 21 
EI3 H18  H18  H 0 1 N N N N N N 18.199 -25.414 -24.995 -3.358 -2.150 0.003  H18  EI3 22 
EI3 H19  H19  H 0 1 N N N N N N 16.917 -27.076 -23.684 -0.874 -2.156 -0.007 H19  EI3 23 
EI3 H20  H20  H 0 1 N N N N N N 21.265 -25.049 -25.284 -5.335 0.058  -1.027 H20  EI3 24 
EI3 H20A H20A H 0 0 N N N N N N 19.990 -23.816 -25.000 -5.364 -0.830 0.515  H20A EI3 25 
EI3 H20B H20B H 0 0 N N N N N N 21.366 -23.966 -23.855 -5.305 0.949  0.514  H20B EI3 26 
# 
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 
EI3 C1  C2   SING N N 1  
EI3 C2  C3   DOUB Y N 2  
EI3 C2  C7   SING Y N 3  
EI3 C3  C4   SING Y N 4  
EI3 C4  C5   DOUB Y N 5  
EI3 C5  N6   SING Y N 6  
EI3 C5  C14  SING N N 7  
EI3 N6  C7   DOUB Y N 8  
EI3 C14 N15  DOUB Y N 9  
EI3 C14 C19  SING Y N 10 
EI3 N15 C16  SING Y N 11 
EI3 C16 C17  DOUB Y N 12 
EI3 C17 C18  SING Y N 13 
EI3 C17 C20  SING N N 14 
EI3 C18 C19  DOUB Y N 15 
EI3 C1  H1   SING N N 16 
EI3 C1  H1A  SING N N 17 
EI3 C1  H1B  SING N N 18 
EI3 C3  H3   SING N N 19 
EI3 C4  H4   SING N N 20 
EI3 C7  H7   SING N N 21 
EI3 C16 H16  SING N N 22 
EI3 C18 H18  SING N N 23 
EI3 C19 H19  SING N N 24 
EI3 C20 H20  SING N N 25 
EI3 C20 H20A SING N N 26 
EI3 C20 H20B SING N N 27 
# 
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 
EI3 InChI            InChI                1.03  "InChI=1S/C12H12N2/c1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12/h3-8H,1-2H3" 
EI3 InChIKey         InChI                1.03  PTRATZCAGVBFIQ-UHFFFAOYSA-N                                            
EI3 SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(nc1)c2ccc(C)cn2"                                               
EI3 SMILES           CACTVS               3.385 "Cc1ccc(nc1)c2ccc(C)cn2"                                               
EI3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(nc1)c2ccc(cn2)C"                                               
EI3 SMILES           "OpenEye OEToolkits" 1.7.6 "Cc1ccc(nc1)c2ccc(cn2)C"                                               
# 
_pdbx_chem_comp_identifier.comp_id           EI3 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.7.6 
_pdbx_chem_comp_identifier.identifier        "5-methyl-2-(5-methylpyridin-2-yl)pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EI3 "Create component" 2015-09-25 EBI  
EI3 "Initial release"  2016-09-14 RCSB 
EI3 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            EI3 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
