data_CRZ
# 
_chem_comp.id                                    CRZ 
_chem_comp.name                                  "4-(9H-CARBAZOL-9-YL)BUTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "CARBAZOLE BUTANOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-22 
_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                        253.296 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CRZ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1TOW 
_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 
CRZ O19 O19 O 0 1 N N N 17.408 7.229 2.002  -0.000 0.089  5.789  O19 CRZ 1  
CRZ C1  C1  C 0 1 N N N 17.928 6.424 2.761  -0.000 0.384  4.480  C1  CRZ 2  
CRZ O18 O18 O 0 1 N N N 17.192 5.406 3.196  0.000  1.537  4.121  O18 CRZ 3  
CRZ C2  C2  C 0 1 N N N 19.371 6.573 3.192  -0.000 -0.723 3.458  C2  CRZ 4  
CRZ C3  C3  C 0 1 N N N 19.838 5.404 4.081  -0.000 -0.119 2.052  C3  CRZ 5  
CRZ C4  C4  C 0 1 N N N 20.133 4.117 3.289  -0.000 -1.244 1.014  C4  CRZ 6  
CRZ N5  N5  N 0 1 Y N N 21.033 4.335 2.146  -0.000 -0.666 -0.331 N5  CRZ 7  
CRZ C6  C6  C 0 1 Y N N 20.615 4.517 0.849  -1.135 -0.359 -1.060 C6  CRZ 8  
CRZ C17 C17 C 0 1 Y N N 19.382 4.610 0.201  -2.491 -0.475 -0.774 C17 CRZ 9  
CRZ C7  C7  C 0 1 Y N N 21.827 4.658 0.011  -0.737 0.176  -2.294 C7  CRZ 10 
CRZ C14 C14 C 0 1 Y N N 21.787 4.862 -1.362 -1.694 0.576  -3.222 C14 CRZ 11 
CRZ C15 C15 C 0 1 Y N N 20.519 4.952 -1.953 -3.034 0.448  -2.923 C15 CRZ 12 
CRZ C16 C16 C 0 1 Y N N 19.348 4.822 -1.188 -3.429 -0.076 -1.702 C16 CRZ 13 
CRZ C8  C8  C 0 1 Y N N 22.960 4.525 0.906  0.737  0.176  -2.294 C8  CRZ 14 
CRZ C9  C9  C 0 1 Y N N 22.398 4.321 2.256  1.135  -0.354 -1.057 C9  CRZ 15 
CRZ C10 C10 C 0 1 Y N N 23.306 4.174 3.311  2.491  -0.476 -0.774 C10 CRZ 16 
CRZ C13 C13 C 0 1 Y N N 24.329 4.570 0.641  1.695  0.576  -3.222 C13 CRZ 17 
CRZ C12 C12 C 0 1 Y N N 25.183 4.405 1.738  3.034  0.447  -2.923 C12 CRZ 18 
CRZ C11 C11 C 0 1 Y N N 24.677 4.215 3.032  3.429  -0.076 -1.702 C11 CRZ 19 
CRZ H19 H19 H 0 1 N N N 17.934 7.957 1.691  -0.000 0.799  6.445  H19 CRZ 20 
CRZ H21 1H2 H 0 1 N N N 19.543 7.554 3.693  -0.890 -1.338 3.589  H21 CRZ 21 
CRZ H22 2H2 H 0 1 N N N 20.043 6.704 2.312  0.889  -1.338 3.589  H22 CRZ 22 
CRZ H31 1H3 H 0 1 N N N 19.103 5.208 4.896  0.890  0.495  1.921  H31 CRZ 23 
CRZ H32 2H3 H 0 1 N N N 20.719 5.702 4.696  -0.890 0.495  1.921  H32 CRZ 24 
CRZ H41 1H4 H 0 1 N N N 19.187 3.627 2.961  -0.890 -1.859 1.146  H41 CRZ 25 
CRZ H42 2H4 H 0 1 N N N 20.530 3.320 3.960  0.889  -1.859 1.146  H42 CRZ 26 
CRZ H17 H17 H 0 1 N N N 18.447 4.517 0.779  -2.810 -0.882 0.173  H17 CRZ 27 
CRZ H14 H14 H 0 1 N N N 22.715 4.948 -1.953 -1.389 0.986  -4.174 H14 CRZ 28 
CRZ H15 H15 H 0 1 N N N 20.441 5.128 -3.039 -3.778 0.758  -3.642 H15 CRZ 29 
CRZ H16 H16 H 0 1 N N N 18.370 4.889 -1.694 -4.481 -0.171 -1.476 H16 CRZ 30 
CRZ H10 H10 H 0 1 N N N 22.948 4.028 4.344  2.810  -0.883 0.174  H10 CRZ 31 
CRZ H13 H13 H 0 1 N N N 24.715 4.727 -0.380 1.389  0.985  -4.174 H13 CRZ 32 
CRZ H12 H12 H 0 1 N N N 26.274 4.425 1.580  3.778  0.757  -3.641 H12 CRZ 33 
CRZ H11 H11 H 0 1 N N N 25.388 4.093 3.866  4.481  -0.173 -1.476 H11 CRZ 34 
# 
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 
CRZ O19 C1  SING N N 1  
CRZ O19 H19 SING N N 2  
CRZ C1  O18 DOUB N N 3  
CRZ C1  C2  SING N N 4  
CRZ C2  C3  SING N N 5  
CRZ C2  H21 SING N N 6  
CRZ C2  H22 SING N N 7  
CRZ C3  C4  SING N N 8  
CRZ C3  H31 SING N N 9  
CRZ C3  H32 SING N N 10 
CRZ C4  N5  SING N N 11 
CRZ C4  H41 SING N N 12 
CRZ C4  H42 SING N N 13 
CRZ N5  C6  SING Y N 14 
CRZ N5  C9  SING Y N 15 
CRZ C6  C17 DOUB Y N 16 
CRZ C6  C7  SING Y N 17 
CRZ C17 C16 SING Y N 18 
CRZ C17 H17 SING N N 19 
CRZ C7  C14 DOUB Y N 20 
CRZ C7  C8  SING Y N 21 
CRZ C14 C15 SING Y N 22 
CRZ C14 H14 SING N N 23 
CRZ C15 C16 DOUB Y N 24 
CRZ C15 H15 SING N N 25 
CRZ C16 H16 SING N N 26 
CRZ C8  C9  DOUB Y N 27 
CRZ C8  C13 SING Y N 28 
CRZ C9  C10 SING Y N 29 
CRZ C10 C11 DOUB Y N 30 
CRZ C10 H10 SING N N 31 
CRZ C13 C12 DOUB Y N 32 
CRZ C13 H13 SING N N 33 
CRZ C12 C11 SING Y N 34 
CRZ C12 H12 SING N N 35 
CRZ C11 H11 SING N N 36 
# 
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 
CRZ SMILES           ACDLabs              10.04 O=C(O)CCCn3c1ccccc1c2c3cccc2                                                                                     
CRZ InChI            InChI                1.02b InChI=1/C16H15NO2/c18-16(19)10-5-11-17-14-8-3-1-6-12(14)13-7-2-4-9-15(13)17/h1-4,6-9H,5,10-11H2,(H,18,19)/f/h18H 
CRZ InChIKey         InChI                1.02b HQAKVYGASUTQHH-GPQMBLKYCV                                                                                        
CRZ SMILES_CANONICAL CACTVS               3.341 OC(=O)CCCn1c2ccccc2c3ccccc13                                                                                     
CRZ SMILES           CACTVS               3.341 OC(=O)CCCn1c2ccccc2c3ccccc13                                                                                     
CRZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c3ccccc3n2CCCC(=O)O                                                                                   
CRZ SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c3ccccc3n2CCCC(=O)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 
CRZ "SYSTEMATIC NAME" ACDLabs              10.04 "4-(9H-carbazol-9-yl)butanoic acid" 
CRZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-carbazol-9-ylbutanoic acid"      
# 
