data_O6I
# 
_chem_comp.id                                    O6I 
_chem_comp.name                                  "6-[4-(dimethylamino)butyl]-4-methylpyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H21 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-25 
_chem_comp.pdbx_modified_date                    2022-07-08 
_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                        207.315 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O6I 
_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        7US8 
_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 
O6I C11 C1  C 0 1 N N N -8.537  -2.501 -37.920 3.426  0.433  -0.360 C11 O6I 1  
O6I C14 C2  C 0 1 N N N -6.423  -1.664 -36.995 5.073  -1.328 -0.141 C14 O6I 2  
O6I C02 C3  C 0 1 Y N N -14.553 0.086  -39.425 -2.999 1.305  0.001  C02 O6I 3  
O6I C03 C4  C 0 1 Y N N -14.783 -0.607 -40.619 -3.938 0.339  -0.347 C03 O6I 4  
O6I C04 C5  C 0 1 Y N N -13.899 -1.606 -41.006 -3.588 -0.997 -0.273 C04 O6I 5  
O6I C05 C6  C 0 1 Y N N -12.802 -1.901 -40.202 -2.305 -1.323 0.147  C05 O6I 6  
O6I C06 C7  C 0 1 Y N N -12.603 -1.183 -39.023 -1.424 -0.313 0.477  C06 O6I 7  
O6I C07 C8  C 0 1 N N N -14.128 -2.375 -42.293 -4.575 -2.074 -0.641 C07 O6I 8  
O6I C08 C9  C 0 1 N N N -11.416 -1.498 -38.136 -0.031 -0.661 0.935  C08 O6I 9  
O6I C09 C10 C 0 1 N N N -10.197 -0.637 -38.447 0.990  0.063  0.056  C09 O6I 10 
O6I C10 C11 C 0 1 N N N -8.991  -1.072 -37.602 2.405  -0.290 0.520  C10 O6I 11 
O6I C13 C12 C 0 1 N N N -6.481  -3.660 -38.346 5.783  0.946  -0.573 C13 O6I 12 
O6I N01 N1  N 0 1 Y N N -13.475 -0.208 -38.674 -1.784 0.954  0.392  N01 O6I 13 
O6I N02 N2  N 0 1 N N N -15.400 1.069  -39.028 -3.338 2.652  -0.069 N02 O6I 14 
O6I N12 N3  N 0 1 N N N -7.216  -2.857 -37.347 4.784  0.094  0.086  N12 O6I 15 
O6I H1  H1  H 0 1 N N N -9.287  -3.199 -37.520 3.296  0.124  -1.397 H1  O6I 16 
O6I H2  H2  H 0 1 N N N -8.481  -2.611 -39.013 3.276  1.510  -0.280 H2  O6I 17 
O6I H3  H3  H 0 1 N N N -6.970  -1.066 -36.251 4.988  -1.551 -1.205 H3  O6I 18 
O6I H4  H4  H 0 1 N N N -5.456  -1.978 -36.574 6.084  -1.552 0.198  H4  O6I 19 
O6I H5  H5  H 0 1 N N N -6.251  -1.059 -37.897 4.360  -1.937 0.415  H5  O6I 20 
O6I H6  H6  H 0 1 N N N -15.639 -0.368 -41.233 -4.927 0.628  -0.670 H6  O6I 21 
O6I H7  H7  H 0 1 N N N -12.111 -2.679 -40.489 -2.000 -2.357 0.216  H7  O6I 22 
O6I H8  H8  H 0 1 N N N -13.618 -1.863 -43.122 -4.486 -2.301 -1.703 H8  O6I 23 
O6I H9  H9  H 0 1 N N N -13.725 -3.393 -42.188 -4.368 -2.971 -0.058 H9  O6I 24 
O6I H10 H10 H 0 1 N N N -15.207 -2.427 -42.502 -5.587 -1.728 -0.427 H10 O6I 25 
O6I H11 H11 H 0 1 N N N -11.706 -1.330 -37.088 0.098  -0.352 1.972  H11 O6I 26 
O6I H12 H12 H 0 1 N N N -11.144 -2.555 -38.276 0.119  -1.738 0.855  H12 O6I 27 
O6I H13 H13 H 0 1 N N N -9.946  -0.739 -39.513 0.861  -0.246 -0.982 H13 O6I 28 
O6I H14 H14 H 0 1 N N N -10.432 0.414  -38.225 0.840  1.140  0.135  H14 O6I 29 
O6I H15 H15 H 0 1 N N N -8.156  -0.384 -37.799 2.555  -1.367 0.440  H15 O6I 30 
O6I H16 H16 H 0 1 N N N -9.267  -1.018 -36.539 2.534  0.019  1.557  H16 O6I 31 
O6I H17 H17 H 0 1 N N N -5.496  -3.936 -37.942 5.586  1.990  -0.331 H17 O6I 32 
O6I H18 H18 H 0 1 N N N -7.052  -4.572 -38.575 6.779  0.674  -0.225 H18 O6I 33 
O6I H19 H19 H 0 1 N N N -6.348  -3.070 -39.265 5.724  0.806  -1.652 H19 O6I 34 
O6I H20 H20 H 0 1 N N N -15.075 1.463  -38.168 -2.686 3.329  0.169  H20 O6I 35 
O6I H21 H21 H 0 1 N N N -15.435 1.782  -39.729 -4.227 2.914  -0.355 H21 O6I 36 
# 
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 
O6I C07 C04 SING N N 1  
O6I C04 C03 DOUB Y N 2  
O6I C04 C05 SING Y N 3  
O6I C03 C02 SING Y N 4  
O6I C05 C06 DOUB Y N 5  
O6I C02 N02 SING N N 6  
O6I C02 N01 DOUB Y N 7  
O6I C06 N01 SING Y N 8  
O6I C06 C08 SING N N 9  
O6I C09 C08 SING N N 10 
O6I C09 C10 SING N N 11 
O6I C13 N12 SING N N 12 
O6I C11 C10 SING N N 13 
O6I C11 N12 SING N N 14 
O6I N12 C14 SING N N 15 
O6I C11 H1  SING N N 16 
O6I C11 H2  SING N N 17 
O6I C14 H3  SING N N 18 
O6I C14 H4  SING N N 19 
O6I C14 H5  SING N N 20 
O6I C03 H6  SING N N 21 
O6I C05 H7  SING N N 22 
O6I C07 H8  SING N N 23 
O6I C07 H9  SING N N 24 
O6I C07 H10 SING N N 25 
O6I C08 H11 SING N N 26 
O6I C08 H12 SING N N 27 
O6I C09 H13 SING N N 28 
O6I C09 H14 SING N N 29 
O6I C10 H15 SING N N 30 
O6I C10 H16 SING N N 31 
O6I C13 H17 SING N N 32 
O6I C13 H18 SING N N 33 
O6I C13 H19 SING N N 34 
O6I N02 H20 SING N N 35 
O6I N02 H21 SING N N 36 
# 
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 
O6I SMILES           ACDLabs              12.01 "Cc1cc(CCCCN(C)C)nc(N)c1"                                                                
O6I InChI            InChI                1.03  "InChI=1S/C12H21N3/c1-10-8-11(14-12(13)9-10)6-4-5-7-15(2)3/h8-9H,4-7H2,1-3H3,(H2,13,14)" 
O6I InChIKey         InChI                1.03  DBXKFDZMVGIZFJ-UHFFFAOYSA-N                                                              
O6I SMILES_CANONICAL CACTVS               3.385 "CN(C)CCCCc1cc(C)cc(N)n1"                                                                
O6I SMILES           CACTVS               3.385 "CN(C)CCCCc1cc(C)cc(N)n1"                                                                
O6I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)CCCCN(C)C"                                                                
O6I SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)CCCCN(C)C"                                                                
# 
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 
O6I "SYSTEMATIC NAME" ACDLabs              12.01 "6-[4-(dimethylamino)butyl]-4-methylpyridin-2-amine"  
O6I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-[4-(dimethylamino)butyl]-4-methyl-pyridin-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
O6I "Create component" 2022-04-25 RCSB 
O6I "Initial release"  2022-07-13 RCSB 
# 
