data_GVN
# 
_chem_comp.id                                    GVN 
_chem_comp.name                                  (2R)-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                     GVN 
_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 
GVN N1   N1   N  0 1 N N N 12.521 7.491  3.052  3.129  0.947  4.468  N1   GVN 1  
GVN C2   C2   C  0 1 N N N 11.055 7.740  2.999  1.884  0.304  4.829  C2   GVN 2  
GVN C3   C3   C  0 1 N N N 10.718 9.197  3.312  1.754  -1.101 4.166  C3   GVN 3  
GVN C4   C4   C  0 1 N N N 11.410 10.195 2.401  0.546  -1.885 4.705  C4   GVN 4  
GVN C5   C5   C  0 1 N N N 11.558 9.957  1.037  0.622  -3.255 4.739  C5   GVN 5  
GVN C6   C6   C  0 1 N N N 12.174 10.891 0.229  -0.474 -3.966 5.229  C6   GVN 6  
GVN C7   C7   C  0 1 N N N 12.648 12.076 0.772  -1.608 -3.284 5.668  C7   GVN 7  
GVN CL8  CL8  CL 0 0 N N N 13.424 13.253 -0.242 -2.960 -4.161 6.272  CL8  GVN 8  
GVN C9   C9   C  0 1 N N N 12.498 12.319 2.128  -1.648 -1.891 5.618  C9   GVN 9  
GVN C10  C10  C  0 1 N N N 11.883 11.387 2.935  -0.552 -1.179 5.128  C10  GVN 10 
GVN C11  C11  C  0 1 N N N 9.211  9.385  3.308  1.800  -1.079 2.676  C11  GVN 11 
GVN C12  C12  C  0 1 N N N 8.523  9.600  4.496  2.862  -1.681 2.001  C12  GVN 12 
GVN C13  C13  C  0 1 N N N 7.152  9.752  4.492  2.904  -1.661 0.607  C13  GVN 13 
GVN C14  C14  C  0 1 N N N 6.440  9.700  3.301  1.885  -1.037 -0.112 C14  GVN 14 
GVN C15  C15  C  0 1 N N N 7.127  9.466  2.116  0.823  -0.435 0.562  C15  GVN 15 
GVN C16  C16  C  0 1 N N N 8.497  9.315  2.119  0.780  -0.455 1.956  C16  GVN 16 
GVN C17  C17  C  0 1 N N N 4.978  9.813  3.296  1.929  -1.016 -1.548 C17  GVN 17 
GVN C18  C18  C  0 1 N N N 4.121  9.849  4.390  0.817  -0.995 -2.347 C18  GVN 18 
GVN N19  N19  N  0 1 N N N 2.849  9.896  4.005  1.285  -0.981 -3.628 N19  GVN 19 
GVN N20  N20  N  0 1 N N N 2.891  9.869  2.649  2.626  -0.990 -3.717 N20  GVN 20 
GVN C21  C21  C  0 1 N N N 4.158  9.808  2.210  3.014  -1.012 -2.439 C21  GVN 21 
GVN H1N1 1H1N H  0 0 N N N 12.884 7.435  2.122  3.593  1.517  5.151  H1N1 GVN 22 
GVN H1N2 2H1N H  0 0 N N N 12.969 8.240  3.540  3.393  0.978  3.501  H1N2 GVN 23 
GVN H2C1 1H2C H  0 0 N N N 10.693 7.503  1.988  1.059  0.941  4.488  H2C1 GVN 24 
GVN H2C2 2H2C H  0 0 N N N 10.570 7.105  3.755  1.816  0.255  5.920  H2C2 GVN 25 
GVN H3   H3   H  0 1 N N N 11.111 9.412  4.317  2.653  -1.642 4.531  H3   GVN 26 
GVN H5   H5   H  0 1 N N N 11.189 9.037  0.609  1.502  -3.795 4.399  H5   GVN 27 
GVN H10  H10  H  0 1 N N N 11.768 11.585 3.991  -0.591 -0.094 5.093  H10  GVN 28 
GVN H6   H6   H  0 1 N N N 12.287 10.699 -0.828 -0.429 -5.052 5.263  H6   GVN 29 
GVN H9   H9   H  0 1 N N N 12.864 13.242 2.553  -2.525 -1.346 5.957  H9   GVN 30 
GVN H12  H12  H  0 1 N N N 9.065  9.648  5.429  3.660  -2.170 2.554  H12  GVN 31 
GVN H16  H16  H  0 1 N N N 9.019  9.141  1.190  -0.051 0.016  2.473  H16  GVN 32 
GVN H13  H13  H  0 1 N N N 6.628  9.913  5.423  3.739  -2.135 0.097  H13  GVN 33 
GVN H15  H15  H  0 1 N N N 6.583  9.402  1.185  0.021  0.055  0.015  H15  GVN 34 
GVN H18  H18  H  0 1 N N N 4.446  9.840  5.420  -0.243 -0.991 -2.136 H18  GVN 35 
GVN H21  H21  H  0 1 N N N 4.471  9.763  1.177  4.072  -1.023 -2.218 H21  GVN 36 
GVN H19  H19  H  0 1 N N N 2.038  9.941  4.588  0.748  -0.967 -4.486 H19  GVN 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 
GVN N1  C2   SING N N 1  
GVN C2  C3   SING N N 2  
GVN C3  C4   SING N N 3  
GVN C4  C5   SING N N 4  
GVN C5  C6   DOUB N N 5  
GVN C6  C7   SING N N 6  
GVN C7  CL8  SING N N 7  
GVN C7  C9   DOUB N N 8  
GVN C4  C10  DOUB N N 9  
GVN C9  C10  SING N N 10 
GVN C3  C11  SING N N 11 
GVN C11 C12  SING N N 12 
GVN C12 C13  DOUB N N 13 
GVN C13 C14  SING N N 14 
GVN C14 C15  DOUB N N 15 
GVN C11 C16  DOUB N N 16 
GVN C15 C16  SING N N 17 
GVN C14 C17  SING N N 18 
GVN C17 C18  DOUB N N 19 
GVN C18 N19  SING N N 20 
GVN N19 N20  SING N N 21 
GVN C17 C21  SING N N 22 
GVN N20 C21  DOUB N N 23 
GVN N1  H1N1 SING N N 24 
GVN N1  H1N2 SING N N 25 
GVN C2  H2C1 SING N N 26 
GVN C2  H2C2 SING N N 27 
GVN C3  H3   SING N N 28 
GVN C5  H5   SING N N 29 
GVN C10 H10  SING N N 30 
GVN C6  H6   SING N N 31 
GVN C9  H9   SING N N 32 
GVN C12 H12  SING N N 33 
GVN C16 H16  SING N N 34 
GVN C13 H13  SING N N 35 
GVN C15 H15  SING N N 36 
GVN C18 H18  SING N N 37 
GVN C21 H21  SING N N 38 
GVN N19 H19  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 
GVN SMILES           ACDLabs              10.04 Clc1ccc(cc1)C(c3ccc(c2cnnc2)cc3)CN                                                                                                   
GVN 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-/m1/s1/f/h20H 
GVN InChIKey         InChI                1.02b HWVGILTYGZFGLR-JEBMTRRRDI                                                                                                            
GVN SMILES_CANONICAL CACTVS               3.341 NC[C@@H](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3                                                                                           
GVN SMILES           CACTVS               3.341 NC[CH](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3                                                                                             
GVN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1c2c[nH]nc2)[C@@H](CN)c3ccc(cc3)Cl                                                                                           
GVN 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 
GVN "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine 
GVN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]ethanamine 
# 
