data_KKU
# 
_chem_comp.id                                    KKU 
_chem_comp.name                                  "4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H17 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-04 
_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                        179.262 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KKU 
_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        7TS7 
_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 
KKU C02 C1  C 0 1 Y N N -14.822 0.214  -39.489 -2.111 -1.312 -0.012 C02 KKU 1  
KKU C03 C2  C 0 1 Y N N -15.070 -0.571 -40.610 -3.081 -0.355 0.268  C03 KKU 2  
KKU C04 C3  C 0 1 Y N N -14.095 -1.468 -41.049 -2.749 0.985  0.184  C04 KKU 3  
KKU C05 C4  C 0 1 Y N N -12.893 -1.576 -40.370 -1.452 1.324  -0.180 C05 KKU 4  
KKU C06 C5  C 0 1 Y N N -12.690 -0.771 -39.250 -0.540 0.323  -0.444 C06 KKU 5  
KKU C07 C6  C 0 1 N N N -14.352 -2.313 -42.280 -3.770 2.052  0.480  C07 KKU 6  
KKU C08 C7  C 0 1 N N N -11.400 -0.850 -38.456 0.869  0.685  -0.840 C08 KKU 7  
KKU C09 C8  C 0 1 N N N -10.378 0.115  -39.047 1.856  -0.004 0.105  C09 KKU 8  
KKU C10 C9  C 0 1 N N N -9.038  -0.046 -38.328 3.286  0.364  -0.297 C10 KKU 9  
KKU C12 C10 C 0 1 N N N -7.628  -1.651 -37.190 5.621  0.034  0.254  C12 KKU 10 
KKU N01 N1  N 0 1 Y N N -13.650 0.094  -38.849 -0.884 -0.948 -0.351 N01 KKU 11 
KKU N02 N2  N 0 1 N N N -15.746 1.093  -39.036 -2.431 -2.662 0.068  N02 KKU 12 
KKU N11 N3  N 0 1 N N N -8.999  -1.353 -37.636 4.234  -0.297 0.610  N11 KKU 13 
KKU H1  H1  H 0 1 N N N -16.009 -0.487 -41.136 -4.080 -0.654 0.548  H1  KKU 14 
KKU H2  H2  H 0 1 N N N -12.131 -2.267 -40.700 -1.160 2.361  -0.255 H2  KKU 15 
KKU H3  H3  H 0 1 N N N -14.005 -1.774 -43.174 -3.738 2.303  1.540  H3  KKU 16 
KKU H4  H4  H 0 1 N N N -13.808 -3.265 -42.191 -3.548 2.941  -0.111 H4  KKU 17 
KKU H5  H5  H 0 1 N N N -15.430 -2.514 -42.368 -4.764 1.685  0.223  H5  KKU 18 
KKU H6  H6  H 0 1 N N N -11.597 -0.579 -37.408 1.055  0.357  -1.862 H6  KKU 19 
KKU H7  H7  H 0 1 N N N -11.004 -1.875 -38.501 0.998  1.765  -0.775 H7  KKU 20 
KKU H8  H8  H 0 1 N N N -10.247 -0.102 -40.117 1.670  0.324  1.127  H8  KKU 21 
KKU H9  H9  H 0 1 N N N -10.737 1.148  -38.924 1.727  -1.084 0.040  H9  KKU 22 
KKU H10 H10 H 0 1 N N N -8.220  0.004  -39.062 3.472  0.036  -1.319 H10 KKU 23 
KKU H11 H11 H 0 1 N N N -8.919  0.762  -37.591 3.415  1.444  -0.232 H11 KKU 24 
KKU H12 H12 H 0 1 N N N -7.612  -2.624 -36.677 5.823  -0.296 -0.765 H12 KKU 25 
KKU H13 H13 H 0 1 N N N -6.958  -1.685 -38.062 5.766  1.112  0.322  H13 KKU 26 
KKU H14 H14 H 0 1 N N N -7.289  -0.866 -36.497 6.302  -0.469 0.941  H14 KKU 27 
KKU H15 H15 H 0 1 N N N -15.392 1.562  -38.227 -1.757 -3.333 -0.123 H15 KKU 28 
KKU H16 H16 H 0 1 N N N -15.945 1.765  -39.750 -3.329 -2.933 0.316  H16 KKU 29 
KKU H17 H17 H 0 1 N N N -9.606  -1.325 -36.842 4.041  -0.060 1.571  H17 KKU 30 
# 
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 
KKU C07 C04 SING N N 1  
KKU C04 C03 DOUB Y N 2  
KKU C04 C05 SING Y N 3  
KKU C03 C02 SING Y N 4  
KKU C05 C06 DOUB Y N 5  
KKU C02 N02 SING N N 6  
KKU C02 N01 DOUB Y N 7  
KKU C06 N01 SING Y N 8  
KKU C06 C08 SING N N 9  
KKU C09 C08 SING N N 10 
KKU C09 C10 SING N N 11 
KKU C10 N11 SING N N 12 
KKU N11 C12 SING N N 13 
KKU C03 H1  SING N N 14 
KKU C05 H2  SING N N 15 
KKU C07 H3  SING N N 16 
KKU C07 H4  SING N N 17 
KKU C07 H5  SING N N 18 
KKU C08 H6  SING N N 19 
KKU C08 H7  SING N N 20 
KKU C09 H8  SING N N 21 
KKU C09 H9  SING N N 22 
KKU C10 H10 SING N N 23 
KKU C10 H11 SING N N 24 
KKU C12 H12 SING N N 25 
KKU C12 H13 SING N N 26 
KKU C12 H14 SING N N 27 
KKU N02 H15 SING N N 28 
KKU N02 H16 SING N N 29 
KKU N11 H17 SING N N 30 
# 
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 
KKU SMILES           ACDLabs              12.01 "Cc1cc(CCCNC)nc(N)c1"                                                                
KKU InChI            InChI                1.03  "InChI=1S/C10H17N3/c1-8-6-9(4-3-5-12-2)13-10(11)7-8/h6-7,12H,3-5H2,1-2H3,(H2,11,13)" 
KKU InChIKey         InChI                1.03  MOHLCKRYTZYOGZ-UHFFFAOYSA-N                                                          
KKU SMILES_CANONICAL CACTVS               3.385 "CNCCCc1cc(C)cc(N)n1"                                                                
KKU SMILES           CACTVS               3.385 "CNCCCc1cc(C)cc(N)n1"                                                                
KKU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)CCCNC"                                                                
KKU SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)CCCNC"                                                                
# 
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 
KKU "SYSTEMATIC NAME" ACDLabs              12.01 "4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine" 
KKU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-methyl-6-[3-(methylamino)propyl]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 
KKU "Create component" 2022-02-04 RCSB 
KKU "Initial release"  2022-07-13 RCSB 
# 
