data_P1F
# 
_chem_comp.id                                    P1F 
_chem_comp.name                                  "2-(2-azanylphenoxy)-5-hexyl-phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H23 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-05-15 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        285.381 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P1F 
_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        4BNI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
P1F O17  O17  O 0 1 N N N 20.968 40.626 4.350  -1.283 -0.578 2.068  O17  P1F 1  
P1F C6   C6   C 0 1 Y N N 21.196 41.761 5.106  -0.615 -0.274 0.924  C6   P1F 2  
P1F C1   C1   C 0 1 Y N N 20.188 42.393 5.851  0.653  0.281  0.986  C1   P1F 3  
P1F C2   C2   C 0 1 Y N N 20.440 43.492 6.667  1.331  0.590  -0.178 C2   P1F 4  
P1F C16  C16  C 0 1 N N N 19.309 44.207 7.419  2.710  1.193  -0.108 C16  P1F 5  
P1F C17  C17  C 0 1 N N N 18.981 45.474 6.611  3.756  0.076  -0.097 C17  P1F 6  
P1F C18  C18  C 0 1 N N N 17.743 46.231 7.066  5.156  0.689  -0.026 C18  P1F 7  
P1F C19  C19  C 0 1 N N N 17.561 47.451 6.167  6.202  -0.428 -0.015 C19  P1F 8  
P1F C20  C20  C 0 1 N N N 16.534 47.162 5.092  7.602  0.184  0.056  C20  P1F 9  
P1F C21  C21  C 0 1 N N N 16.024 48.468 4.514  8.647  -0.933 0.067  C21  P1F 10 
P1F C3   C3   C 0 1 Y N N 21.740 43.999 6.726  0.747  0.345  -1.408 C3   P1F 11 
P1F C4   C4   C 0 1 Y N N 22.774 43.345 6.049  -0.517 -0.209 -1.478 C4   P1F 12 
P1F C5   C5   C 0 1 Y N N 22.485 42.288 5.185  -1.201 -0.525 -0.314 C5   P1F 13 
P1F O7   O7   O 0 1 N N N 23.487 41.642 4.549  -2.443 -1.074 -0.381 O7   P1F 14 
P1F C8   C8   C 0 1 Y N N 23.764 42.004 3.258  -3.514 -0.254 -0.213 C8   P1F 15 
P1F C9   C9   C 0 1 Y N N 23.007 42.962 2.596  -3.329 1.115  -0.100 C9   P1F 16 
P1F C10  C10  C 0 1 Y N N 23.297 43.304 1.284  -4.419 1.948  0.071  C10  P1F 17 
P1F C11  C11  C 0 1 Y N N 24.400 42.731 0.664  -5.696 1.420  0.129  C11  P1F 18 
P1F C12  C12  C 0 1 Y N N 25.198 41.815 1.335  -5.889 0.056  0.016  C12  P1F 19 
P1F C13  C13  C 0 1 Y N N 24.872 41.423 2.630  -4.800 -0.786 -0.161 C13  P1F 20 
P1F NAB  NAB  N 0 1 N N N 25.627 40.505 3.264  -4.994 -2.167 -0.282 NAB  P1F 21 
P1F H17  H17  H 0 1 N N N 21.776 40.359 3.927  -1.831 0.143  2.407  H17  P1F 22 
P1F H1   H1   H 0 1 N N N 19.179 42.012 5.789  1.112  0.473  1.945  H1   P1F 23 
P1F H161 H161 H 0 0 N N N 18.424 43.557 7.482  2.872  1.833  -0.976 H161 P1F 24 
P1F H162 H162 H 0 0 N N N 19.638 44.478 8.433  2.802  1.785  0.802  H162 P1F 25 
P1F H3   H3   H 0 1 N N N 21.946 44.894 7.293  1.280  0.588  -2.315 H3   P1F 26 
P1F H171 H171 H 0 0 N N N 19.842 46.155 6.683  3.595  -0.564 0.770  H171 P1F 27 
P1F H172 H172 H 0 0 N N N 18.833 45.179 5.562  3.664  -0.516 -1.008 H172 P1F 28 
P1F H181 H181 H 0 0 N N N 16.861 45.579 6.989  5.317  1.329  -0.893 H181 P1F 29 
P1F H182 H182 H 0 0 N N N 17.869 46.555 8.110  5.248  1.281  0.885  H182 P1F 30 
P1F H191 H191 H 0 0 N N N 17.221 48.302 6.775  6.041  -1.068 0.852  H191 P1F 31 
P1F H192 H192 H 0 0 N N N 18.522 47.700 5.693  6.110  -1.020 -0.926 H192 P1F 32 
P1F H201 H201 H 0 0 N N N 16.998 46.564 4.293  7.763  0.825  -0.811 H201 P1F 33 
P1F H202 H202 H 0 0 N N N 15.694 46.602 5.529  7.693  0.777  0.967  H202 P1F 34 
P1F H211 H211 H 0 0 N N N 15.278 48.258 3.733  9.645  -0.496 0.118  H211 P1F 35 
P1F H212 H212 H 0 0 N N N 15.560 49.066 5.312  8.486  -1.573 0.934  H212 P1F 36 
P1F H213 H213 H 0 0 N N N 16.864 49.028 4.077  8.556  -1.525 -0.843 H213 P1F 37 
P1F H4   H4   H 0 1 N N N 23.797 43.658 6.195  -0.971 -0.398 -2.439 H4   P1F 38 
P1F H9   H9   H 0 1 N N N 22.187 43.444 3.107  -2.333 1.531  -0.144 H9   P1F 39 
P1F H10  H10  H 0 1 N N N 22.674 44.007 0.751  -4.273 3.014  0.160  H10  P1F 40 
P1F H11  H11  H 0 1 N N N 24.640 43.002 -0.354 -6.544 2.075  0.263  H11  P1F 41 
P1F H12  H12  H 0 1 N N N 26.073 41.406 0.852  -6.887 -0.354 0.062  H12  P1F 42 
P1F HAB1 HAB1 H 0 0 N N N 26.367 40.207 2.661  -4.231 -2.755 -0.402 HAB1 P1F 43 
P1F HAB2 HAB2 H 0 0 N N N 26.015 40.908 4.093  -5.890 -2.536 -0.245 HAB2 P1F 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 
P1F O17 C6   SING N N 1  
P1F C6  C1   SING Y N 2  
P1F C6  C5   DOUB Y N 3  
P1F C1  C2   DOUB Y N 4  
P1F C2  C16  SING N N 5  
P1F C2  C3   SING Y N 6  
P1F C16 C17  SING N N 7  
P1F C17 C18  SING N N 8  
P1F C18 C19  SING N N 9  
P1F C19 C20  SING N N 10 
P1F C20 C21  SING N N 11 
P1F C3  C4   DOUB Y N 12 
P1F C4  C5   SING Y N 13 
P1F C5  O7   SING N N 14 
P1F O7  C8   SING N N 15 
P1F C8  C9   SING Y N 16 
P1F C8  C13  DOUB Y N 17 
P1F C9  C10  DOUB Y N 18 
P1F C10 C11  SING Y N 19 
P1F C11 C12  DOUB Y N 20 
P1F C12 C13  SING Y N 21 
P1F C13 NAB  SING N N 22 
P1F O17 H17  SING N N 23 
P1F C1  H1   SING N N 24 
P1F C16 H161 SING N N 25 
P1F C16 H162 SING N N 26 
P1F C3  H3   SING N N 27 
P1F C17 H171 SING N N 28 
P1F C17 H172 SING N N 29 
P1F C18 H181 SING N N 30 
P1F C18 H182 SING N N 31 
P1F C19 H191 SING N N 32 
P1F C19 H192 SING N N 33 
P1F C20 H201 SING N N 34 
P1F C20 H202 SING N N 35 
P1F C21 H211 SING N N 36 
P1F C21 H212 SING N N 37 
P1F C21 H213 SING N N 38 
P1F C4  H4   SING N N 39 
P1F C9  H9   SING N N 40 
P1F C10 H10  SING N N 41 
P1F C11 H11  SING N N 42 
P1F C12 H12  SING N N 43 
P1F NAB HAB1 SING N N 44 
P1F NAB HAB2 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 
P1F SMILES           ACDLabs              12.01 "O(c1c(N)cccc1)c2ccc(cc2O)CCCCCC"                                                                              
P1F InChI            InChI                1.03  "InChI=1S/C18H23NO2/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)21-17-10-7-6-9-15(17)19/h6-7,9-13,20H,2-5,8,19H2,1H3" 
P1F InChIKey         InChI                1.03  UGZFBZMADDXZRA-UHFFFAOYSA-N                                                                                    
P1F SMILES_CANONICAL CACTVS               3.385 "CCCCCCc1ccc(Oc2ccccc2N)c(O)c1"                                                                                
P1F SMILES           CACTVS               3.385 "CCCCCCc1ccc(Oc2ccccc2N)c(O)c1"                                                                                
P1F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCc1ccc(c(c1)O)Oc2ccccc2N"                                                                                
P1F SMILES           "OpenEye OEToolkits" 1.9.2 "CCCCCCc1ccc(c(c1)O)Oc2ccccc2N"                                                                                
# 
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 
P1F "SYSTEMATIC NAME" ACDLabs              12.01 "2-(2-aminophenoxy)-5-hexylphenol"   
P1F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(2-azanylphenoxy)-5-hexyl-phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
P1F "Create component"  2013-05-15 EBI  
P1F "Initial release"   2013-06-05 RCSB 
P1F "Modify descriptor" 2014-09-05 RCSB 
# 
