data_SKI
# 
_chem_comp.id                                    SKI 
_chem_comp.name                                  "6,7-dimethoxy-N-(4-phenoxyphenyl)quinazolin-4-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H19 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-03-04 
_chem_comp.pdbx_modified_date                    2023-09-01 
_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                        373.405 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SKI 
_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        7LXO 
_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 
SKI C01  C1  C 0 1 N N N -0.961  6.808  -3.278 -4.816 3.137  -0.657 C01  SKI 1  
SKI C03  C2  C 0 1 Y N N 0.249   7.710  -1.511 -4.741 0.793  -0.263 C03  SKI 2  
SKI C04  C3  C 0 1 Y N N 1.453   8.048  -0.963 -5.357 -0.455 -0.104 C04  SKI 3  
SKI C05  C4  C 0 1 Y N N 1.509   8.509  0.356  -4.607 -1.585 0.135  C05  SKI 4  
SKI C06  C5  C 0 1 Y N N 0.356   8.552  1.096  -3.213 -1.482 0.219  C06  SKI 5  
SKI C07  C6  C 0 1 Y N N -0.850  8.212  0.563  -2.597 -0.217 0.056  C07  SKI 6  
SKI C08  C7  C 0 1 Y N N -0.908  7.738  -0.756 -3.382 0.916  -0.185 C08  SKI 7  
SKI C09  C8  C 0 1 Y N N -1.949  8.325  1.404  -1.186 -0.145 0.147  C09  SKI 8  
SKI C11  C9  C 0 1 Y N N -0.630  9.035  3.144  -1.133 -2.425 0.524  C11  SKI 9  
SKI C14  C10 C 0 1 Y N N -4.448  8.228  1.703  0.861  1.123  0.165  C14  SKI 10 
SKI C15  C11 C 0 1 Y N N -4.715  9.523  2.385  1.659  0.059  -0.236 C15  SKI 11 
SKI C16  C12 C 0 1 Y N N -5.859  9.699  3.003  3.029  0.125  -0.075 C16  SKI 12 
SKI C17  C13 C 0 1 Y N N -6.848  8.591  3.096  3.608  1.254  0.488  C17  SKI 13 
SKI C18  C14 C 0 1 Y N N -6.642  7.471  2.478  2.811  2.316  0.889  C18  SKI 14 
SKI C19  C15 C 0 1 Y N N -5.352  7.292  1.745  1.441  2.252  0.728  C19  SKI 15 
SKI C21  C16 C 0 1 Y N N -8.241  8.258  4.945  5.709  0.314  0.124  C21  SKI 16 
SKI C22  C17 C 0 1 Y N N -9.688  8.077  5.274  5.802  0.160  -1.252 C22  SKI 17 
SKI C23  C18 C 0 1 Y N N -10.007 7.508  6.413  6.572  -0.858 -1.780 C23  SKI 18 
SKI C24  C19 C 0 1 Y N N -8.920  7.045  7.346  7.250  -1.722 -0.940 C24  SKI 19 
SKI C25  C20 C 0 1 Y N N -7.653  7.215  7.043  7.158  -1.571 0.431  C25  SKI 20 
SKI C26  C21 C 0 1 Y N N -7.267  7.821  5.748  6.390  -0.555 0.965  C26  SKI 21 
SKI C28  C22 C 0 1 N N N 3.850   8.323  -1.197 -7.279 -1.852 -0.013 C28  SKI 22 
SKI N10  N1  N 0 1 Y N N -1.862  8.762  2.659  -0.514 -1.265 0.378  N10  SKI 23 
SKI N12  N2  N 0 1 Y N N 0.470   8.989  2.376  -2.436 -2.553 0.450  N12  SKI 24 
SKI N13  N3  N 0 1 N N N -3.254  7.996  0.950  -0.527 1.059  -0.003 N13  SKI 25 
SKI O02  O1  O 0 1 N N N 0.308   7.218  -2.843 -5.503 1.894  -0.504 O02  SKI 26 
SKI O20  O2  O 0 1 N N N -8.032  8.886  3.741  4.957  1.318  0.647  O20  SKI 27 
SKI O27  O3  O 0 1 N N N 2.619   7.971  -1.754 -6.710 -0.552 -0.185 O27  SKI 28 
SKI H012 H1  H 0 0 N N N -0.892  6.432  -4.309 -4.126 3.070  -1.498 H012 SKI 29 
SKI H011 H2  H 0 0 N N N -1.333  6.009  -2.620 -5.539 3.931  -0.844 H011 SKI 30 
SKI H013 H3  H 0 0 N N N -1.653  7.662  -3.245 -4.259 3.360  0.253  H013 SKI 31 
SKI H051 H4  H 0 0 N N N 2.448   8.827  0.786  -5.090 -2.543 0.257  H051 SKI 32 
SKI H081 H5  H 0 0 N N N -1.844  7.400  -1.176 -2.917 1.883  -0.310 H081 SKI 33 
SKI H111 H6  H 0 0 N N N -0.527  9.299  4.186  -0.538 -3.307 0.711  H111 SKI 34 
SKI H151 H7  H 0 0 N N N -3.975  10.310 2.372  1.208  -0.819 -0.674 H151 SKI 35 
SKI H161 H8  H 0 0 N N N -6.085  10.657 3.448  3.649  -0.702 -0.387 H161 SKI 36 
SKI H181 H9  H 0 0 N N N -7.384  6.686  2.492  3.263  3.194  1.327  H181 SKI 37 
SKI H191 H10 H 0 0 N N N -5.164  6.359  1.235  0.821  3.079  1.040  H191 SKI 38 
SKI H221 H11 H 0 0 N N N -10.455 8.407  4.589  5.273  0.834  -1.908 H221 SKI 39 
SKI H231 H12 H 0 0 N N N -11.045 7.373  6.680  6.645  -0.979 -2.851 H231 SKI 40 
SKI H241 H13 H 0 0 N N N -9.185  6.567  8.277  7.851  -2.517 -1.355 H241 SKI 41 
SKI H251 H14 H 0 0 N N N -6.888  6.911  7.742  7.687  -2.248 1.086  H251 SKI 42 
SKI H261 H15 H 0 0 N N N -6.229  7.907  5.461  6.319  -0.436 2.036  H261 SKI 43 
SKI H281 H16 H 0 0 N N N 4.642   8.203  -1.951 -8.363 -1.788 -0.101 H281 SKI 44 
SKI H282 H17 H 0 0 N N N 3.816   9.371  -0.865 -6.891 -2.522 -0.780 H282 SKI 45 
SKI H283 H18 H 0 0 N N N 4.062   7.672  -0.336 -7.016 -2.236 0.973  H283 SKI 46 
SKI H131 H19 H 0 0 N N N -3.344  7.576  0.047  -1.026 1.861  -0.225 H131 SKI 47 
# 
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 
SKI C01 O02  SING N N 1  
SKI O02 C03  SING N N 2  
SKI O27 C28  SING N N 3  
SKI O27 C04  SING N N 4  
SKI C03 C04  DOUB Y N 5  
SKI C03 C08  SING Y N 6  
SKI C04 C05  SING Y N 7  
SKI C08 C07  DOUB Y N 8  
SKI C05 C06  DOUB Y N 9  
SKI C07 C06  SING Y N 10 
SKI C07 C09  SING Y N 11 
SKI N13 C09  SING N N 12 
SKI N13 C14  SING N N 13 
SKI C06 N12  SING Y N 14 
SKI C09 N10  DOUB Y N 15 
SKI C14 C19  DOUB Y N 16 
SKI C14 C15  SING Y N 17 
SKI C19 C18  SING Y N 18 
SKI N12 C11  DOUB Y N 19 
SKI C15 C16  DOUB Y N 20 
SKI C18 C17  DOUB Y N 21 
SKI N10 C11  SING Y N 22 
SKI C16 C17  SING Y N 23 
SKI C17 O20  SING N N 24 
SKI O20 C21  SING N N 25 
SKI C21 C22  DOUB Y N 26 
SKI C21 C26  SING Y N 27 
SKI C22 C23  SING Y N 28 
SKI C26 C25  DOUB Y N 29 
SKI C23 C24  DOUB Y N 30 
SKI C25 C24  SING Y N 31 
SKI C01 H012 SING N N 32 
SKI C01 H011 SING N N 33 
SKI C01 H013 SING N N 34 
SKI C05 H051 SING N N 35 
SKI C08 H081 SING N N 36 
SKI C11 H111 SING N N 37 
SKI C15 H151 SING N N 38 
SKI C16 H161 SING N N 39 
SKI C18 H181 SING N N 40 
SKI C19 H191 SING N N 41 
SKI C22 H221 SING N N 42 
SKI C23 H231 SING N N 43 
SKI C24 H241 SING N N 44 
SKI C25 H251 SING N N 45 
SKI C26 H261 SING N N 46 
SKI C28 H281 SING N N 47 
SKI C28 H282 SING N N 48 
SKI C28 H283 SING N N 49 
SKI N13 H131 SING N N 50 
# 
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 
SKI SMILES           ACDLabs              12.01 "COc1cc2c(cc1OC)ncnc2Nc1ccc(Oc2ccccc2)cc1"                                                                                              
SKI InChI            InChI                1.03  "InChI=1S/C22H19N3O3/c1-26-20-12-18-19(13-21(20)27-2)23-14-24-22(18)25-15-8-10-17(11-9-15)28-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,23,24,25)" 
SKI InChIKey         InChI                1.03  DMWVGXGXHPOEPT-UHFFFAOYSA-N                                                                                                             
SKI SMILES_CANONICAL CACTVS               3.385 "COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC"                                                                                              
SKI SMILES           CACTVS               3.385 "COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC"                                                                                              
SKI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc2c(cc1OC)ncnc2Nc3ccc(cc3)Oc4ccccc4"                                                                                              
SKI SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc2c(cc1OC)ncnc2Nc3ccc(cc3)Oc4ccccc4"                                                                                              
# 
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 
SKI "SYSTEMATIC NAME" ACDLabs              12.01 "6,7-dimethoxy-N-(4-phenoxyphenyl)quinazolin-4-amine"    
SKI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6,7-dimethoxy-~{N}-(4-phenoxyphenyl)quinazolin-4-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 
SKI "Create component" 2021-03-04 RCSB 
SKI "Initial release"  2023-09-06 RCSB 
# 
