data_GVO
# 
_chem_comp.id                                    GVO 
_chem_comp.name                                  (2S)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 Cl N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-03-19 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        297.782 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GVO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
GVO N1   N1   N  0 1 N N N 12.329 7.343  2.748 0.604  -3.294 4.369  N1   GVO 1  
GVO C2   C2   C  0 1 N N N 10.970 7.837  3.017 0.562  -1.904 4.769  C2   GVO 2  
GVO C3   C3   C  0 1 N N N 10.867 9.379  3.105 1.754  -1.101 4.166  C3   GVO 3  
GVO C4   C4   C  0 1 N N N 11.846 9.792  4.188 1.827  0.306  4.782  C4   GVO 4  
GVO C5   C5   C  0 1 N N N 11.796 9.271  5.476 3.056  0.908  4.888  C5   GVO 5  
GVO C6   C6   C  0 1 N N N 12.735 9.638  6.436 3.122  2.184  5.446  C6   GVO 6  
GVO C7   C7   C  0 1 N N N 13.752 10.515 6.120 1.957  2.817  5.880  C7   GVO 7  
GVO CL8  CL8  CL 0 0 N N N 14.909 10.956 7.349 2.039  4.392  6.569  CL8  GVO 8  
GVO C9   C9   C  0 1 N N N 13.824 11.032 4.830 0.726  2.173  5.756  C9   GVO 9  
GVO C10  C10  C  0 1 N N N 12.882 10.661 3.869 0.660  0.896  5.198  C10  GVO 10 
GVO C11  C11  C  0 1 N N N 9.369  9.569  3.278 1.800  -1.079 2.676  C11  GVO 11 
GVO C12  C12  C  0 1 N N N 8.597  9.418  2.133 2.862  -1.681 2.001  C12  GVO 12 
GVO C13  C13  C  0 1 N N N 7.210  9.512  2.188 2.904  -1.661 0.607  C13  GVO 13 
GVO C14  C14  C  0 1 N N N 6.566  9.788  3.398 1.885  -1.037 -0.112 C14  GVO 14 
GVO C15  C15  C  0 1 N N N 7.342  9.909  4.554 0.823  -0.435 0.562  C15  GVO 15 
GVO C16  C16  C  0 1 N N N 8.726  9.792  4.491 0.780  -0.455 1.956  C16  GVO 16 
GVO C17  C17  C  0 1 N N N 5.081  9.837  3.441 1.929  -1.016 -1.548 C17  GVO 17 
GVO C18  C18  C  0 1 N N N 4.277  9.645  4.584 3.014  -1.012 -2.439 C18  GVO 18 
GVO N19  N19  N  0 1 N N N 3.026  9.685  4.223 2.626  -0.990 -3.717 N19  GVO 19 
GVO N20  N20  N  0 1 N N N 2.984  9.862  2.839 1.285  -0.981 -3.628 N20  GVO 20 
GVO C21  C21  C  0 1 N N N 4.234  9.943  2.379 0.817  -0.995 -2.347 C21  GVO 21 
GVO H1N1 1H1N H  0 0 N N N 12.454 7.231  1.762 -0.261 -3.774 4.199  H1N1 GVO 22 
GVO H1N2 2H1N H  0 0 N N N 12.997 8.000  3.096 1.466  -3.799 4.466  H1N2 GVO 23 
GVO H2C1 1H2C H  0 0 N N N 10.317 7.499  2.199 0.615  -1.862 5.863  H2C1 GVO 24 
GVO H2C2 2H2C H  0 0 N N N 10.672 7.439  3.998 -0.407 -1.485 4.482  H2C2 GVO 25 
GVO H3   H3   H  0 1 N N N 11.164 10.029 2.269 2.653  -1.642 4.531  H3   GVO 26 
GVO H5   H5   H  0 1 N N N 11.016 8.570  5.736 3.969  0.422  4.552  H5   GVO 27 
GVO H10  H10  H  0 1 N N N 12.959 11.054 2.866 -0.303 0.402  5.105  H10  GVO 28 
GVO H6   H6   H  0 1 N N N 12.667 9.233  7.435 4.089  2.674  5.536  H6   GVO 29 
GVO H9   H9   H  0 1 N N N 14.612 11.723 4.571 -0.190 2.654  6.090  H9   GVO 30 
GVO H12  H12  H  0 1 N N N 9.080  9.225  1.187 3.660  -2.170 2.554  H12  GVO 31 
GVO H16  H16  H  0 1 N N N 9.310  9.875  5.396 -0.051 0.016  2.473  H16  GVO 32 
GVO H13  H13  H  0 1 N N N 6.627  9.371  1.290 3.739  -2.135 0.097  H13  GVO 33 
GVO H15  H15  H  0 1 N N N 6.863  10.095 5.504 0.021  0.055  0.015  H15  GVO 34 
GVO H18  H18  H  0 1 N N N 4.638  9.491  5.590 4.072  -1.023 -2.218 H18  GVO 35 
GVO H21  H21  H  0 1 N N N 4.523  10.070 1.346 -0.243 -0.991 -2.136 H21  GVO 36 
GVO H20  H20  H  0 1 N N N 2.154  9.919  2.284 0.748  -0.967 -4.486 H20  GVO 37 
# 
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 
GVO N1  C2   SING N N 1  
GVO C2  C3   SING N N 2  
GVO C3  C4   SING N N 3  
GVO C4  C5   SING N N 4  
GVO C5  C6   DOUB N N 5  
GVO C6  C7   SING N N 6  
GVO C7  CL8  SING N N 7  
GVO C7  C9   DOUB N N 8  
GVO C4  C10  DOUB N N 9  
GVO C9  C10  SING N N 10 
GVO C3  C11  SING N N 11 
GVO C11 C12  SING N N 12 
GVO C12 C13  DOUB N N 13 
GVO C13 C14  SING N N 14 
GVO C14 C15  DOUB N N 15 
GVO C11 C16  DOUB N N 16 
GVO C15 C16  SING N N 17 
GVO C14 C17  SING N N 18 
GVO C17 C18  SING N N 19 
GVO C18 N19  DOUB N N 20 
GVO N19 N20  SING N N 21 
GVO C17 C21  DOUB N N 22 
GVO N20 C21  SING N N 23 
GVO N1  H1N1 SING N N 24 
GVO N1  H1N2 SING N N 25 
GVO C2  H2C1 SING N N 26 
GVO C2  H2C2 SING N N 27 
GVO C3  H3   SING N N 28 
GVO C5  H5   SING N N 29 
GVO C10 H10  SING N N 30 
GVO C6  H6   SING N N 31 
GVO C9  H9   SING N N 32 
GVO C12 H12  SING N N 33 
GVO C16 H16  SING N N 34 
GVO C13 H13  SING N N 35 
GVO C15 H15  SING N N 36 
GVO C18 H18  SING N N 37 
GVO C21 H21  SING N N 38 
GVO N20 H20  SING N N 39 
# 
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 
GVO SMILES           ACDLabs              10.04 Clc1ccc(cc1)C(c3ccc(c2cnnc2)cc3)CN                                                                                                   
GVO InChI            InChI                1.02b InChI=1/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m0/s1/f/h20H 
GVO InChIKey         InChI                1.02b HWVGILTYGZFGLR-QAOFEZSFDT                                                                                                            
GVO SMILES_CANONICAL CACTVS               3.341 NC[C@H](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3                                                                                            
GVO SMILES           CACTVS               3.341 NC[CH](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3                                                                                             
GVO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1c2c[nH]nc2)[C@H](CN)c3ccc(cc3)Cl                                                                                            
GVO SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1c2c[nH]nc2)C(CN)c3ccc(cc3)Cl                                                                                                
# 
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 
GVO "SYSTEMATIC NAME" ACDLabs              10.04 (2S)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine 
GVO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine 
# 
