data_VG2
# 
_chem_comp.id                                    VG2 
_chem_comp.name                                  4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C22 H28 Cl N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-05 
_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                        401.930 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VG2 
_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        2VIV 
_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 
VG2 N1   N1   N  0 1 N N N 22.954 13.674 28.944 22.954 13.674 28.944 N1   VG2 1  
VG2 C2   C2   C  0 1 N N N 23.601 14.224 27.748 23.601 14.224 27.748 C2   VG2 2  
VG2 C3   C3   C  0 1 N N N 22.575 14.510 26.665 22.575 14.510 26.665 C3   VG2 3  
VG2 C4   C4   C  0 1 N N N 21.505 15.462 27.171 21.505 15.462 27.171 C4   VG2 4  
VG2 C5   C5   C  0 1 N N N 20.908 14.957 28.473 20.908 14.957 28.473 C5   VG2 5  
VG2 C6   C6   C  0 1 N N N 21.998 14.647 29.487 21.998 14.647 29.487 C6   VG2 6  
VG2 C7   C7   C  0 1 Y N N 23.863 13.137 29.863 23.863 13.137 29.863 C7   VG2 7  
VG2 C8   C8   C  0 1 Y N N 23.876 13.568 31.182 23.876 13.568 31.182 C8   VG2 8  
VG2 C9   C9   C  0 1 Y N N 24.792 13.035 32.074 24.792 13.035 32.074 C9   VG2 9  
VG2 CL   CL   CL 0 0 N N N 24.805 13.574 33.712 24.805 13.574 33.712 CL   VG2 10 
VG2 C11  C11  C  0 1 Y N N 25.712 12.081 31.668 25.712 12.081 31.668 C11  VG2 11 
VG2 C12  C12  C  0 1 Y N N 25.701 11.641 30.357 25.701 11.641 30.357 C12  VG2 12 
VG2 N13  N13  N  0 1 N N N 26.620 10.666 29.914 26.620 10.666 29.914 N13  VG2 13 
VG2 C14  C14  C  0 1 N N N 27.144 10.631 28.683 27.144 10.631 28.683 C14  VG2 14 
VG2 O15  O15  O  0 1 N N N 26.872 11.445 27.834 26.872 11.445 27.834 O15  VG2 15 
VG2 C16  C16  C  0 1 Y N N 28.064 9.498  28.375 28.064 9.498  28.375 C16  VG2 16 
VG2 C17  C17  C  0 1 Y N N 27.823 8.231  28.889 27.823 8.231  28.889 C17  VG2 17 
VG2 C18  C18  C  0 1 Y N N 28.648 7.165  28.573 28.648 7.165  28.573 C18  VG2 18 
VG2 C19  C19  C  0 1 N N N 28.365 5.789  29.117 28.365 5.789  29.117 C19  VG2 19 
VG2 C20  C20  C  0 1 Y N N 29.742 7.385  27.747 29.742 7.385  27.747 C20  VG2 20 
VG2 O21  O21  O  0 1 N N N 30.553 6.315  27.481 30.553 6.315  27.481 O21  VG2 21 
VG2 C22  C22  C  0 1 N N N 31.701 6.129  28.351 31.701 6.129  28.351 C22  VG2 22 
VG2 C23  C23  C  0 1 N N N 32.271 4.747  28.102 32.271 4.747  28.102 C23  VG2 23 
VG2 N24  N24  N  0 1 N N N 32.925 4.683  26.769 32.925 4.683  26.769 N24  VG2 24 
VG2 C28  C28  C  0 1 Y N N 30.017 8.664  27.233 30.017 8.664  27.233 C28  VG2 25 
VG2 C29  C29  C  0 1 N N N 31.215 8.903  26.351 31.215 8.903  26.351 C29  VG2 26 
VG2 C30  C30  C  0 1 Y N N 29.161 9.707  27.551 29.161 9.707  27.551 C30  VG2 27 
VG2 C31  C31  C  0 1 Y N N 24.785 12.178 29.464 24.785 12.178 29.464 C31  VG2 28 
VG2 H2C1 1H2C H  0 0 N N N 24.112 15.161 28.015 24.112 15.161 28.015 H2C1 VG2 29 
VG2 H2C2 2H2C H  0 0 N N N 24.323 13.487 27.366 24.323 13.488 27.366 H2C2 VG2 30 
VG2 H6C1 1H6C H  0 0 N N N 21.536 14.229 30.393 21.536 14.229 30.393 H6C1 VG2 31 
VG2 H6C2 2H6C H  0 0 N N N 22.536 15.577 29.723 22.536 15.577 29.723 H6C2 VG2 32 
VG2 H3C1 1H3C H  0 0 N N N 23.082 14.967 25.803 23.082 14.967 25.803 H3C1 VG2 33 
VG2 H3C2 2H3C H  0 0 N N N 22.096 13.563 26.374 22.096 13.563 26.375 H3C2 VG2 34 
VG2 H4C1 1H4C H  0 0 N N N 21.956 16.451 27.342 21.956 16.451 27.342 H4C1 VG2 35 
VG2 H4C2 2H4C H  0 0 N N N 20.706 15.529 26.418 20.706 15.529 26.418 H4C2 VG2 36 
VG2 H5C1 1H5C H  0 0 N N N 20.245 15.731 28.886 20.245 15.731 28.886 H5C1 VG2 37 
VG2 H5C2 2H5C H  0 0 N N N 20.346 14.034 28.268 20.346 14.034 28.267 H5C2 VG2 38 
VG2 H8   H8   H  0 1 N N N 23.173 14.318 31.513 23.173 14.318 31.513 H8   VG2 39 
VG2 H31  H31  H  0 1 N N N 24.789 11.843 28.437 24.789 11.843 28.437 H31  VG2 40 
VG2 H11  H11  H  0 1 N N N 26.431 11.685 32.369 26.431 11.685 32.369 H11  VG2 41 
VG2 H13  H13  H  0 1 N N N 26.897 9.956  30.561 26.897 9.956  30.561 H13  VG2 42 
VG2 H17  H17  H  0 1 N N N 26.979 8.075  29.545 26.979 8.075  29.545 H17  VG2 43 
VG2 H30  H30  H  0 1 N N N 29.350 10.693 27.153 29.350 10.693 27.153 H30  VG2 44 
VG2 H191 1H19 H  0 0 N N N 28.296 5.072  28.285 28.296 5.072  28.285 H191 VG2 45 
VG2 H192 2H19 H  0 0 N N N 29.178 5.488  29.794 29.178 5.488  29.794 H192 VG2 46 
VG2 H193 3H19 H  0 0 N N N 27.414 5.802  29.669 27.414 5.802  29.669 H193 VG2 47 
VG2 H221 1H22 H  0 0 N N N 32.463 6.892  28.132 32.463 6.892  28.132 H221 VG2 48 
VG2 H222 2H22 H  0 0 N N N 31.397 6.228  29.403 31.397 6.228  29.403 H222 VG2 49 
VG2 H231 1H23 H  0 0 N N N 33.015 4.519  28.879 33.015 4.519  28.879 H231 VG2 50 
VG2 H232 2H23 H  0 0 N N N 31.451 4.014  28.131 31.451 4.014  28.131 H232 VG2 51 
VG2 H241 1H24 H  0 0 N N N 32.226 4.669  26.054 32.226 4.669  26.054 H241 VG2 52 
VG2 H242 2H24 H  0 0 N N N 33.510 5.484  26.646 33.510 5.484  26.646 H242 VG2 53 
VG2 H291 1H29 H  0 0 N N N 30.892 8.961  25.301 30.892 8.961  25.301 H291 VG2 54 
VG2 H292 2H29 H  0 0 N N N 31.699 9.848  26.639 31.699 9.848  26.639 H292 VG2 55 
VG2 H293 3H29 H  0 0 N N N 31.928 8.074  26.470 31.928 8.074  26.469 H293 VG2 56 
# 
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 
VG2 N1  C2   SING N N 1  
VG2 N1  C6   SING N N 2  
VG2 N1  C7   SING N N 3  
VG2 C2  C3   SING N N 4  
VG2 C3  C4   SING N N 5  
VG2 C4  C5   SING N N 6  
VG2 C5  C6   SING N N 7  
VG2 C7  C8   SING N N 8  
VG2 C7  C31  DOUB N N 9  
VG2 C8  C9   DOUB N N 10 
VG2 C9  CL   SING N N 11 
VG2 C9  C11  SING N N 12 
VG2 C11 C12  DOUB N N 13 
VG2 C12 N13  SING N N 14 
VG2 C12 C31  SING N N 15 
VG2 N13 C14  SING N N 16 
VG2 C14 O15  DOUB N N 17 
VG2 C14 C16  SING Y N 18 
VG2 C16 C17  SING Y N 19 
VG2 C16 C30  DOUB Y N 20 
VG2 C17 C18  DOUB N N 21 
VG2 C18 C19  SING N N 22 
VG2 C18 C20  SING Y N 23 
VG2 C20 O21  SING Y N 24 
VG2 C20 C28  DOUB N N 25 
VG2 O21 C22  SING N N 26 
VG2 C22 C23  SING Y N 27 
VG2 C23 N24  SING N N 28 
VG2 C28 C29  SING N N 29 
VG2 C28 C30  SING N N 30 
VG2 C2  H2C1 SING N N 31 
VG2 C2  H2C2 SING Y N 32 
VG2 C6  H6C1 SING Y N 33 
VG2 C6  H6C2 SING Y N 34 
VG2 C3  H3C1 SING N N 35 
VG2 C3  H3C2 SING N N 36 
VG2 C4  H4C1 SING Y N 37 
VG2 C4  H4C2 SING N N 38 
VG2 C5  H5C1 SING N N 39 
VG2 C5  H5C2 SING N N 40 
VG2 C8  H8   SING N N 41 
VG2 C31 H31  SING Y N 42 
VG2 C11 H11  SING N N 43 
VG2 N13 H13  SING N N 44 
VG2 C17 H17  SING N N 45 
VG2 C30 H30  SING N N 46 
VG2 C19 H191 SING N N 47 
VG2 C19 H192 SING N N 48 
VG2 C19 H193 SING N N 49 
VG2 C22 H221 SING N N 50 
VG2 C22 H222 SING N N 51 
VG2 C23 H231 SING N N 52 
VG2 C23 H232 SING Y N 53 
VG2 N24 H241 SING N N 54 
VG2 N24 H242 SING N N 55 
VG2 C29 H291 SING N N 56 
VG2 C29 H292 SING N N 57 
VG2 C29 H293 SING N N 58 
# 
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 
VG2 SMILES           ACDLabs              10.04 O=C(c1cc(c(OCCN)c(c1)C)C)Nc2cc(cc(Cl)c2)N3CCCCC3                                                                                                  
VG2 InChI            InChI                1.02b InChI=1/C22H28ClN3O2/c1-15-10-17(11-16(2)21(15)28-9-6-24)22(27)25-19-12-18(23)13-20(14-19)26-7-4-3-5-8-26/h10-14H,3-9,24H2,1-2H3,(H,25,27)/f/h25H 
VG2 InChIKey         InChI                1.02b JDYIYIRPQKMWMM-LNNLXFCOCN                                                                                                                         
VG2 SMILES_CANONICAL CACTVS               3.341 Cc1cc(cc(C)c1OCCN)C(=O)Nc2cc(Cl)cc(c2)N3CCCCC3                                                                                                    
VG2 SMILES           CACTVS               3.341 Cc1cc(cc(C)c1OCCN)C(=O)Nc2cc(Cl)cc(c2)N3CCCCC3                                                                                                    
VG2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1OCCN)C)C(=O)Nc2cc(cc(c2)Cl)N3CCCCC3                                                                                                    
VG2 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cc(cc(c1OCCN)C)C(=O)Nc2cc(cc(c2)Cl)N3CCCCC3                                                                                                    
# 
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 
VG2 "SYSTEMATIC NAME" ACDLabs              10.04 4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide   
VG2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(2-aminoethoxy)-N-(3-chloro-5-piperidin-1-yl-phenyl)-3,5-dimethyl-benzamide 
# 
