data_38F
# 
_chem_comp.id                                    38F 
_chem_comp.name                                  "(2S)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-(3,4-dimethylphenoxy)propan-2-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H25 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-07-04 
_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                        311.418 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     38F 
_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        4TXE 
_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 
38F CAO C1  C 0 1 N N N 38.588 23.402 27.277 -3.828 0.638  0.650  CAO 38F 1  
38F CAP C2  C 0 1 Y N N 39.293 24.761 27.381 -5.326 0.603  0.438  CAP 38F 2  
38F CAS C3  C 0 1 Y N N 39.546 25.594 28.460 -6.334 1.344  1.031  CAS 38F 3  
38F CAT C4  C 0 1 Y N N 40.230 26.819 28.280 -7.652 1.136  0.673  CAT 38F 4  
38F CAU C5  C 0 1 Y N N 40.691 27.168 27.034 -7.967 0.186  -0.280 CAU 38F 5  
38F CAV C6  C 0 1 Y N N 40.400 26.341 25.956 -6.962 -0.554 -0.873 CAV 38F 6  
38F CAQ C7  C 0 1 Y N N 39.702 25.152 26.119 -5.641 -0.347 -0.516 CAQ 38F 7  
38F CAR C8  C 0 1 N N N 39.268 24.079 25.122 -4.375 -1.016 -1.009 CAR 38F 8  
38F CAN C9  C 0 1 N N N 39.041 22.831 25.938 -3.229 -0.076 -0.580 CAN 38F 9  
38F NAM N1  N 0 1 N N N 38.037 21.889 25.381 -2.035 -0.846 -0.206 NAM 38F 10 
38F CAL C10 C 0 1 N N N 38.647 21.433 24.105 -0.817 -0.042 -0.371 CAL 38F 11 
38F CAI C11 C 0 1 N N S 37.724 20.624 23.188 0.403  -0.876 0.027  CAI 38F 12 
38F OAH O1  O 0 1 N N N 36.613 20.079 23.748 0.279  -1.279 1.392  OAH 38F 13 
38F CAJ C12 C 0 1 N N N 38.477 19.544 22.367 1.672  -0.038 -0.145 CAJ 38F 14 
38F OAK O2  O 0 1 N N N 37.967 18.152 22.506 2.818  -0.851 0.115  OAK 38F 15 
38F CAF C13 C 0 1 Y N N 38.509 17.349 21.463 4.034  -0.255 0.005  CAF 38F 16 
38F CAG C14 C 0 1 Y N N 38.092 16.027 21.313 5.190  -0.986 0.243  CAG 38F 17 
38F CAB C15 C 0 1 Y N N 38.617 15.246 20.254 6.425  -0.378 0.130  CAB 38F 18 
38F CAA C16 C 0 1 N N N 38.131 13.799 20.134 7.681  -1.170 0.389  CAA 38F 19 
38F CAC C17 C 0 1 Y N N 39.594 15.756 19.359 6.511  0.957  -0.219 CAC 38F 20 
38F CAW C18 C 0 1 N N N 40.195 14.927 18.211 7.859  1.620  -0.335 CAW 38F 21 
38F CAD C19 C 0 1 Y N N 40.014 17.072 19.505 5.361  1.687  -0.456 CAD 38F 22 
38F CAE C20 C 0 1 Y N N 39.465 17.843 20.531 4.123  1.083  -0.351 CAE 38F 23 
38F H1  H1  H 0 1 N N N 37.496 23.530 27.294 -3.477 1.668  0.698  H1  38F 24 
38F H2  H2  H 0 1 N N N 38.893 22.743 28.103 -3.563 0.106  1.564  H2  38F 25 
38F H3  H3  H 0 1 N N N 39.218 25.305 29.447 -6.089 2.086  1.776  H3  38F 26 
38F H4  H4  H 0 1 N N N 40.389 27.478 29.120 -8.436 1.715  1.138  H4  38F 27 
38F H5  H5  H 0 1 N N N 41.269 28.069 26.895 -8.997 0.023  -0.561 H5  38F 28 
38F H6  H6  H 0 1 N N N 40.725 26.630 24.967 -7.209 -1.296 -1.618 H6  38F 29 
38F H7  H7  H 0 1 N N N 40.056 23.910 24.374 -4.258 -1.994 -0.542 H7  38F 30 
38F H8  H8  H 0 1 N N N 38.339 24.380 24.615 -4.398 -1.114 -2.094 H8  38F 31 
38F H9  H9  H 0 1 N N N 39.999 22.309 26.076 -2.998 0.640  -1.369 H9  38F 32 
38F H10 H10 H 0 1 N N N 37.167 22.353 25.214 -1.977 -1.703 -0.736 H10 38F 33 
38F H12 H12 H 0 1 N N N 39.517 20.806 24.350 -0.722 0.266  -1.412 H12 38F 34 
38F H13 H13 H 0 1 N N N 38.981 22.323 23.551 -0.876 0.841  0.265  H13 38F 35 
38F H14 H14 H 0 1 N N N 37.375 21.347 22.436 0.462  -1.759 -0.609 H14 38F 36 
38F H15 H15 H 0 1 N N N 36.153 20.742 24.250 0.222  -0.543 2.016  H15 38F 37 
38F H16 H16 H 0 1 N N N 39.530 19.551 22.685 1.720  0.343  -1.165 H16 38F 38 
38F H17 H17 H 0 1 N N N 38.413 19.822 21.305 1.653  0.797  0.555  H17 38F 39 
38F H18 H18 H 0 1 N N N 37.374 15.602 21.999 5.124  -2.029 0.516  H18 38F 40 
38F H19 H19 H 0 1 N N N 38.779 13.143 20.734 8.022  -1.623 -0.542 H19 38F 41 
38F H20 H20 H 0 1 N N N 37.097 13.728 20.501 8.455  -0.508 0.776  H20 38F 42 
38F H21 H21 H 0 1 N N N 38.168 13.486 19.080 7.473  -1.953 1.119  H21 38F 43 
38F H22 H22 H 0 1 N N N 41.097 14.408 18.566 8.143  2.038  0.631  H22 38F 44 
38F H23 H23 H 0 1 N N N 39.457 14.187 17.868 8.601  0.883  -0.644 H23 38F 45 
38F H24 H24 H 0 1 N N N 40.460 15.594 17.377 7.810  2.418  -1.076 H24 38F 46 
38F H25 H25 H 0 1 N N N 40.752 17.491 18.837 5.431  2.730  -0.729 H25 38F 47 
38F H26 H26 H 0 1 N N N 39.783 18.871 20.623 3.225  1.653  -0.536 H26 38F 48 
# 
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 
38F CAW CAC SING N N 1  
38F CAC CAD DOUB Y N 2  
38F CAC CAB SING Y N 3  
38F CAD CAE SING Y N 4  
38F CAA CAB SING N N 5  
38F CAB CAG DOUB Y N 6  
38F CAE CAF DOUB Y N 7  
38F CAG CAF SING Y N 8  
38F CAF OAK SING N N 9  
38F CAJ OAK SING N N 10 
38F CAJ CAI SING N N 11 
38F CAI OAH SING N N 12 
38F CAI CAL SING N N 13 
38F CAL NAM SING N N 14 
38F CAR CAN SING N N 15 
38F CAR CAQ SING N N 16 
38F NAM CAN SING N N 17 
38F CAN CAO SING N N 18 
38F CAV CAQ DOUB Y N 19 
38F CAV CAU SING Y N 20 
38F CAQ CAP SING Y N 21 
38F CAU CAT DOUB Y N 22 
38F CAO CAP SING N N 23 
38F CAP CAS DOUB Y N 24 
38F CAT CAS SING Y N 25 
38F CAO H1  SING N N 26 
38F CAO H2  SING N N 27 
38F CAS H3  SING N N 28 
38F CAT H4  SING N N 29 
38F CAU H5  SING N N 30 
38F CAV H6  SING N N 31 
38F CAR H7  SING N N 32 
38F CAR H8  SING N N 33 
38F CAN H9  SING N N 34 
38F NAM H10 SING N N 35 
38F CAL H12 SING N N 36 
38F CAL H13 SING N N 37 
38F CAI H14 SING N N 38 
38F OAH H15 SING N N 39 
38F CAJ H16 SING N N 40 
38F CAJ H17 SING N N 41 
38F CAG H18 SING N N 42 
38F CAA H19 SING N N 43 
38F CAA H20 SING N N 44 
38F CAA H21 SING N N 45 
38F CAW H22 SING N N 46 
38F CAW H23 SING N N 47 
38F CAW H24 SING N N 48 
38F CAD H25 SING N N 49 
38F CAE H26 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 
38F SMILES           ACDLabs              12.01 "O(c1cc(c(cc1)C)C)CC(O)CNC3Cc2ccccc2C3"                                                                                               
38F InChI            InChI                1.03  "InChI=1S/C20H25NO2/c1-14-7-8-20(9-15(14)2)23-13-19(22)12-21-18-10-16-5-3-4-6-17(16)11-18/h3-9,18-19,21-22H,10-13H2,1-2H3/t19-/m0/s1" 
38F InChIKey         InChI                1.03  ZDNVKJORSKCXID-IBGZPJMESA-N                                                                                                           
38F SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(OC[C@@H](O)CNC2Cc3ccccc3C2)cc1C"                                                                                              
38F SMILES           CACTVS               3.385 "Cc1ccc(OC[CH](O)CNC2Cc3ccccc3C2)cc1C"                                                                                                
38F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1C)OC[C@H](CNC2Cc3ccccc3C2)O"                                                                                               
38F SMILES           "OpenEye OEToolkits" 1.9.2 "Cc1ccc(cc1C)OCC(CNC2Cc3ccccc3C2)O"                                                                                                   
# 
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 
38F "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-(3,4-dimethylphenoxy)propan-2-ol" 
38F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-(3,4-dimethylphenoxy)propan-2-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
38F "Create component"  2014-07-04 EBI  
38F "Initial release"   2014-08-06 RCSB 
38F "Modify descriptor" 2014-09-05 RCSB 
# 
