data_CAU
# 
_chem_comp.id                                    CAU 
_chem_comp.name                                  (2S)-1-(9H-Carbazol-4-yloxy)-3-(isopropylamino)propan-2-ol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H22 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (S)-Carazolol 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-10 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        298.379 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CAU 
_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        2RH1 
_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 
CAU O17  O17  O 0 1 N N N -33.477 10.957 8.170 2.343  -0.977 -1.149 O17  CAU 1  
CAU C16  C16  C 0 1 N N S -32.267 10.230 8.041 2.417  -0.244 0.075  C16  CAU 2  
CAU C18  C18  C 0 1 N N N -32.478 8.951  7.225 3.808  0.379  0.213  C18  CAU 3  
CAU N19  N19  N 0 1 N N N -33.702 8.250  7.600 4.822  -0.683 0.216  N19  CAU 4  
CAU C20  C20  C 0 1 N N N -33.806 6.805  7.498 6.173  -0.121 0.348  C20  CAU 5  
CAU C21  C21  C 0 1 N N N -33.533 6.385  6.055 7.105  -1.169 0.959  C21  CAU 6  
CAU C22  C22  C 0 1 N N N -35.184 6.350  7.988 6.694  0.282  -1.033 C22  CAU 7  
CAU C15  C15  C 0 1 N N N -31.242 11.105 7.364 1.360  0.863  0.071  C15  CAU 8  
CAU O14  O14  O 0 1 N N N -30.049 10.367 7.182 0.057  0.277  0.060  O14  CAU 9  
CAU C13  C13  C 0 1 Y N N -28.931 10.857 6.581 -1.002 1.128  0.055  C13  CAU 10 
CAU C12  C12  C 0 1 Y N N -28.911 12.133 6.005 -0.794 2.496  0.062  C12  CAU 11 
CAU C11  C11  C 0 1 Y N N -27.768 12.628 5.393 -1.873 3.364  0.057  C11  CAU 12 
CAU C10  C10  C 0 1 Y N N -26.608 11.875 5.332 -3.164 2.880  0.047  C10  CAU 13 
CAU C8   C8   C 0 1 Y N N -26.565 10.625 5.875 -3.396 1.507  0.040  C8   CAU 14 
CAU C9   C9   C 0 1 Y N N -27.768 10.108 6.517 -2.306 0.626  0.038  C9   CAU 15 
CAU N7   N7   N 0 1 Y N N -25.593 9.657  5.974 -4.561 0.761  0.030  N7   CAU 16 
CAU C3   C3   C 0 1 Y N N -26.096 8.561  6.637 -4.264 -0.591 0.027  C3   CAU 17 
CAU C4   C4   C 0 1 Y N N -27.482 8.863  6.976 -2.868 -0.737 0.031  C4   CAU 18 
CAU C2   C2   C 0 1 Y N N -25.589 7.338  7.009 -5.068 -1.726 0.017  C2   CAU 19 
CAU C1   C1   C 0 1 Y N N -26.395 6.432  7.689 -4.492 -2.979 0.016  C1   CAU 20 
CAU C6   C6   C 0 1 Y N N -27.717 6.731  8.006 -3.113 -3.122 0.025  C6   CAU 21 
CAU C5   C5   C 0 1 Y N N -28.269 7.948  7.652 -2.300 -2.009 0.026  C5   CAU 22 
CAU H17  H17  H 0 1 N N N -33.653 11.120 9.089 2.495  -0.440 -1.939 H17  CAU 23 
CAU H16  H16  H 0 1 N N N -31.916 9.940  9.042 2.236  -0.917 0.913  H16  CAU 24 
CAU H181 H181 H 0 0 N N N -31.624 8.280  7.399 3.989  1.052  -0.625 H181 CAU 25 
CAU H182 H182 H 0 0 N N N -32.563 9.236  6.166 3.864  0.939  1.147  H182 CAU 26 
CAU H191 H191 H 0 0 N N N -33.852 8.465  8.565 4.638  -1.356 0.945  H191 CAU 27 
CAU H20  H20  H 0 1 N N N -33.056 6.317  8.138 6.140  0.757  0.994  H20  CAU 28 
CAU H211 H211 H 0 0 N N N -33.467 7.280  5.418 7.138  -2.047 0.312  H211 CAU 29 
CAU H212 H212 H 0 0 N N N -32.584 5.831  6.008 8.107  -0.752 1.056  H212 CAU 30 
CAU H213 H213 H 0 0 N N N -34.351 5.742  5.700 6.734  -1.456 1.942  H213 CAU 31 
CAU H221 H221 H 0 0 N N N -35.167 6.241  9.082 6.727  -0.595 -1.679 H221 CAU 32 
CAU H222 H222 H 0 0 N N N -35.939 7.099  7.706 6.030  1.029  -1.469 H222 CAU 33 
CAU H223 H223 H 0 0 N N N -35.436 5.383  7.527 7.696  0.699  -0.936 H223 CAU 34 
CAU H151 H151 H 0 0 N N N -31.038 11.986 7.990 1.475  1.477  0.964  H151 CAU 35 
CAU H152 H152 H 0 0 N N N -31.625 11.435 6.387 1.488  1.484  -0.816 H152 CAU 36 
CAU H12  H12  H 0 1 N N N -29.801 12.743 6.038 0.212  2.888  0.071  H12  CAU 37 
CAU H11  H11  H 0 1 N N N -27.784 13.616 4.957 -1.702 4.431  0.062  H11  CAU 38 
CAU H10  H10  H 0 1 N N N -25.730 12.281 4.851 -3.997 3.567  0.043  H10  CAU 39 
CAU H7   H7   H 0 1 N N N -24.662 9.737  5.618 -5.457 1.132  0.025  H7   CAU 40 
CAU H2   H2   H 0 1 N N N -24.567 7.082  6.773 -6.143 -1.626 0.010  H2   CAU 41 
CAU H1   H1   H 0 1 N N N -25.986 5.475  7.978 -5.122 -3.857 0.010  H1   CAU 42 
CAU H6   H6   H 0 1 N N N -28.318 6.005  8.534 -2.675 -4.108 0.025  H6   CAU 43 
CAU H5   H5   H 0 1 N N N -29.295 8.180  7.898 -1.226 -2.122 0.027  H5   CAU 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 
CAU C10 C11  DOUB N N 1  
CAU C10 C8   SING N N 2  
CAU C11 C12  SING N N 3  
CAU C8  N7   SING N N 4  
CAU C8  C9   DOUB N N 5  
CAU N7  C3   SING N N 6  
CAU C12 C13  DOUB N N 7  
CAU C21 C20  SING N N 8  
CAU C9  C13  SING N N 9  
CAU C9  C4   SING N N 10 
CAU C13 O14  SING N N 11 
CAU C3  C4   DOUB N N 12 
CAU C3  C2   SING N N 13 
CAU C4  C5   SING N N 14 
CAU C2  C1   DOUB N N 15 
CAU O14 C15  SING N N 16 
CAU C18 N19  SING N N 17 
CAU C18 C16  SING N N 18 
CAU C15 C16  SING N N 19 
CAU C20 N19  SING N N 20 
CAU C20 C22  SING N N 21 
CAU C5  C6   DOUB N N 22 
CAU C1  C6   SING N N 23 
CAU C16 O17  SING Y N 24 
CAU O17 H17  SING N N 25 
CAU C16 H16  SING Y N 26 
CAU C18 H181 SING N N 27 
CAU C18 H182 SING Y N 28 
CAU N19 H191 SING Y N 29 
CAU C20 H20  SING N N 30 
CAU C21 H211 SING Y N 31 
CAU C21 H212 SING Y N 32 
CAU C21 H213 SING Y N 33 
CAU C22 H221 SING Y N 34 
CAU C22 H222 SING Y N 35 
CAU C22 H223 SING N N 36 
CAU C15 H151 SING Y N 37 
CAU C15 H152 SING Y N 38 
CAU C12 H12  SING Y N 39 
CAU C11 H11  SING Y N 40 
CAU C10 H10  SING N N 41 
CAU N7  H7   SING Y N 42 
CAU C2  H2   SING N N 43 
CAU C1  H1   SING N N 44 
CAU C6  H6   SING Y N 45 
CAU C5  H5   SING N N 46 
# 
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 
CAU SMILES           ACDLabs              10.04 OC(CNC(C)C)COc3cccc2c3c1c(cccc1)n2                                                                                               
CAU InChI            InChI                1.02b InChI=1/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/t13-/m0/s1 
CAU InChIKey         InChI                1.02b BQXQGZPYHWWCEB-ZDUSSCGKBW                                                                                                        
CAU SMILES_CANONICAL CACTVS               3.341 CC(C)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12                                                                                          
CAU SMILES           CACTVS               3.341 CC(C)NC[CH](O)COc1cccc2[nH]c3ccccc3c12                                                                                           
CAU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)NC[C@@H](COc1cccc2c1c3ccccc3[nH]2)O                                                                                         
CAU SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)NCC(COc1cccc2c1c3ccccc3[nH]2)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 
CAU "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-1-(9H-carbazol-4-yloxy)-3-[(1-methylethyl)amino]propan-2-ol 
CAU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-1-(9H-carbazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol     
# 
