data_VG6
# 
_chem_comp.id                                    VG6 
_chem_comp.name                                  N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C31 H35 F3 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-06 
_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                        568.630 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VG6 
_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        2VJ7 
_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 
VG6 C1   C1   C 0 1 Y N N 29.876 -2.136 35.517 29.876 -2.136 35.517 C1   VG6 1  
VG6 C2   C2   C 0 1 Y N N 29.832 -0.989 34.675 29.832 -0.989 34.675 C2   VG6 2  
VG6 C3   C3   C 0 1 Y N N 30.382 0.251  35.105 30.382 0.251  35.105 C3   VG6 3  
VG6 C4   C4   C 0 1 Y N N 30.983 0.337  36.382 30.983 0.337  36.382 C4   VG6 4  
VG6 C5   C5   C 0 1 Y N N 31.037 -0.798 37.236 31.037 -0.798 37.236 C5   VG6 5  
VG6 C6   C6   C 0 1 Y N N 30.478 -2.028 36.781 30.478 -2.028 36.781 C6   VG6 6  
VG6 C7   C7   C 0 1 N N N 30.354 1.437  34.241 30.354 1.437  34.241 C7   VG6 7  
VG6 N8   N8   N 0 1 N N N 29.257 1.553  33.470 29.257 1.553  33.470 N8   VG6 8  
VG6 O9   O9   O 0 1 N N N 31.273 2.256  34.181 31.273 2.256  34.181 O9   VG6 9  
VG6 C10  C10  C 0 1 N N S 29.087 2.641  32.516 29.087 2.641  32.516 C10  VG6 10 
VG6 C11  C11  C 0 1 N N N 28.908 2.121  31.063 28.908 2.121  31.063 C11  VG6 11 
VG6 C12  C12  C 0 1 N N R 28.086 3.726  32.998 28.086 3.726  32.998 C12  VG6 12 
VG6 O13  O13  O 0 1 N N N 27.693 4.568  31.943 27.693 4.568  31.943 O13  VG6 13 
VG6 C14  C14  C 0 1 Y N N 29.098 0.627  30.872 29.098 0.627  30.872 C14  VG6 14 
VG6 C15  C15  C 0 1 N N N 28.748 4.625  34.036 28.748 4.625  34.036 C15  VG6 15 
VG6 N16  N16  N 0 1 N N N 27.884 5.719  34.499 27.884 5.719  34.499 N16  VG6 16 
VG6 C17  C17  C 0 1 Y N N 28.022 -0.300 30.823 28.022 -0.300 30.823 C17  VG6 17 
VG6 C18  C18  C 0 1 Y N N 28.288 -1.678 30.628 28.288 -1.678 30.628 C18  VG6 18 
VG6 C19  C19  C 0 1 Y N N 29.619 -2.140 30.479 29.619 -2.140 30.479 C19  VG6 19 
VG6 C20  C20  C 0 1 Y N N 30.692 -1.227 30.527 30.692 -1.227 30.527 C20  VG6 20 
VG6 C21  C21  C 0 1 Y N N 30.430 0.143  30.720 30.430 0.143  30.720 C21  VG6 21 
VG6 N38  N38  N 0 1 N N N 29.361 -3.362 35.155 29.361 -3.362 35.155 N38  VG6 22 
VG6 C39  C39  C 0 1 N N N 28.802 -3.690 33.840 28.802 -3.690 33.840 C39  VG6 23 
VG6 C41  C41  C 0 1 N N N 27.278 -3.558 33.877 27.278 -3.558 33.877 C41  VG6 24 
VG6 N47  N47  N 0 1 N N N 31.634 -0.698 38.478 31.634 -0.698 38.478 N47  VG6 25 
VG6 C48  C48  C 0 1 N N N 31.074 -1.089 39.664 31.074 -1.089 39.664 C48  VG6 26 
VG6 C49  C49  C 0 1 N N N 32.053 -0.814 40.804 32.053 -0.814 40.804 C49  VG6 27 
VG6 C50  C50  C 0 1 N N N 33.372 -0.565 40.075 33.372 -0.565 40.075 C50  VG6 28 
VG6 C51  C51  C 0 1 N N N 32.976 -0.143 38.667 32.976 -0.143 38.667 C51  VG6 29 
VG6 O58  O58  O 0 1 N N N 29.967 -1.587 39.827 29.967 -1.587 39.827 O58  VG6 30 
VG6 C59  C59  C 0 1 N N N 28.636 6.877  35.054 28.636 6.877  35.054 C59  VG6 31 
VG6 C61  C61  C 0 1 Y N N 29.701 7.460  34.132 29.701 7.460  34.132 C61  VG6 32 
VG6 C64  C64  C 0 1 Y N N 31.062 7.460  34.537 31.062 7.460  34.537 C64  VG6 33 
VG6 C65  C65  C 0 1 Y N N 32.067 7.992  33.696 32.067 7.992  33.696 C65  VG6 34 
VG6 C66  C66  C 0 1 Y N N 31.727 8.533  32.435 31.727 8.533  32.435 C66  VG6 35 
VG6 C67  C67  C 0 1 Y N N 30.360 8.556  31.982 30.360 8.556  31.982 C67  VG6 36 
VG6 C68  C68  C 0 1 Y N N 29.361 8.004  32.869 29.361 8.004  32.869 C68  VG6 37 
VG6 C73  C73  C 0 1 N N N 29.962 9.152  30.585 29.962 9.152  30.585 C73  VG6 38 
VG6 F74  F74  F 0 1 N N N 28.928 9.981  30.732 28.928 9.981  30.732 F74  VG6 39 
VG6 F75  F75  F 0 1 N N N 29.623 8.147  29.799 29.623 8.147  29.799 F75  VG6 40 
VG6 F76  F76  F 0 1 N N N 30.969 9.821  30.019 30.969 9.821  30.019 F76  VG6 41 
VG6 H2   H2   H 0 1 N N N 29.376 -1.061 33.699 29.376 -1.061 33.699 H2   VG6 42 
VG6 H6   H6   H 0 1 N N N 30.518 -2.896 37.423 30.518 -2.896 37.423 H6   VG6 43 
VG6 H38  H38  H 0 1 N N N 30.124 -3.998 35.269 30.124 -3.998 35.269 H38  VG6 44 
VG6 H4   H4   H 0 1 N N N 31.405 1.275  36.712 31.405 1.275  36.712 H4   VG6 45 
VG6 H8   H8   H 0 1 N N N 28.533 0.868  33.555 28.533 0.868  33.555 H8   VG6 46 
VG6 H10  H10  H 0 1 N N N 30.031 3.203  32.472 30.031 3.203  32.472 H10  VG6 47 
VG6 H111 1H11 H 0 0 N N N 27.883 2.366  30.748 27.883 2.366  30.749 H111 VG6 48 
VG6 H112 2H11 H 0 0 N N N 29.695 2.606  30.467 29.695 2.606  30.467 H112 VG6 49 
VG6 H12  H12  H 0 1 N N N 27.217 3.193  33.411 27.217 3.193  33.411 H12  VG6 50 
VG6 H13  H13  H 0 1 N N N 27.604 5.458  32.264 27.604 5.458  32.264 H13  VG6 51 
VG6 H151 1H15 H 0 0 N N N 29.014 4.006  34.906 29.014 4.006  34.906 H151 VG6 52 
VG6 H152 2H15 H 0 0 N N N 29.626 5.083  33.558 29.626 5.083  33.558 H152 VG6 53 
VG6 H17  H17  H 0 1 N N N 27.005 0.045  30.934 27.005 0.045  30.934 H17  VG6 54 
VG6 H21  H21  H 0 1 N N N 31.254 0.840  30.753 31.254 0.840  30.753 H21  VG6 55 
VG6 H16  H16  H 0 1 N N N 27.346 6.042  33.720 27.346 6.042  33.720 H16  VG6 56 
VG6 H591 1H59 H 0 0 N N N 27.909 7.674  35.269 27.909 7.674  35.269 H591 VG6 57 
VG6 H592 2H59 H 0 0 N N N 29.167 6.504  35.942 29.167 6.504  35.942 H592 VG6 58 
VG6 H18  H18  H 0 1 N N N 27.470 -2.382 30.593 27.470 -2.382 30.593 H18  VG6 59 
VG6 H19  H19  H 0 1 N N N 29.812 -3.192 30.329 29.812 -3.192 30.329 H19  VG6 60 
VG6 H20  H20  H 0 1 N N N 31.708 -1.576 30.417 31.708 -1.576 30.417 H20  VG6 61 
VG6 H391 1H39 H 0 0 N N N 29.210 -2.999 33.088 29.210 -2.999 33.088 H391 VG6 62 
VG6 H392 2H39 H 0 0 N N N 29.071 -4.724 33.579 29.071 -4.724 33.579 H392 VG6 63 
VG6 H411 1H41 H 0 0 N N N 26.937 -3.526 34.922 26.938 -3.526 34.923 H411 VG6 64 
VG6 H412 2H41 H 0 0 N N N 26.978 -2.632 33.366 26.978 -2.632 33.366 H412 VG6 65 
VG6 H413 3H41 H 0 0 N N N 26.823 -4.421 33.369 26.823 -4.421 33.369 H413 VG6 66 
VG6 H511 1H51 H 0 0 N N N 33.679 -0.543 37.921 33.679 -0.543 37.921 H511 VG6 67 
VG6 H512 2H51 H 0 0 N N N 32.995 0.950  38.541 32.995 0.950  38.541 H512 VG6 68 
VG6 H491 1H49 H 0 0 N N N 31.747 0.059  41.400 31.747 0.059  41.400 H491 VG6 69 
VG6 H492 2H49 H 0 0 N N N 32.112 -1.639 41.529 32.112 -1.639 41.529 H492 VG6 70 
VG6 H501 1H50 H 0 0 N N N 33.953 0.225  40.573 33.953 0.225  40.573 H501 VG6 71 
VG6 H502 2H50 H 0 0 N N N 34.012 -1.460 40.069 34.012 -1.460 40.069 H502 VG6 72 
VG6 H64  H64  H 0 1 N N N 31.333 7.049  35.498 31.333 7.049  35.498 H64  VG6 73 
VG6 H68  H68  H 0 1 N N N 28.326 8.006  32.560 28.326 8.006  32.560 H68  VG6 74 
VG6 H65  H65  H 0 1 N N N 33.098 7.985  34.018 33.098 7.985  34.018 H65  VG6 75 
VG6 H66  H66  H 0 1 N N N 32.504 8.935  31.802 32.504 8.935  31.802 H66  VG6 76 
# 
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 
VG6 C1  C2   SING Y N 1  
VG6 C1  C6   DOUB Y N 2  
VG6 C1  N38  SING N N 3  
VG6 C2  C3   DOUB Y N 4  
VG6 C3  C4   SING N N 5  
VG6 C3  C7   SING Y N 6  
VG6 C4  C5   DOUB N N 7  
VG6 C5  C6   SING Y N 8  
VG6 C5  N47  SING N N 9  
VG6 C7  N8   SING Y N 10 
VG6 C7  O9   DOUB N N 11 
VG6 N8  C10  SING N N 12 
VG6 C10 C11  SING N N 13 
VG6 C10 C12  SING N N 14 
VG6 C11 C14  SING N N 15 
VG6 C12 O13  SING N N 16 
VG6 C12 C15  SING N N 17 
VG6 C14 C17  SING N N 18 
VG6 C14 C21  DOUB N N 19 
VG6 C15 N16  SING N N 20 
VG6 N16 C59  SING N N 21 
VG6 C17 C18  DOUB N N 22 
VG6 C18 C19  SING N N 23 
VG6 C19 C20  DOUB N N 24 
VG6 C20 C21  SING N N 25 
VG6 N38 C39  SING N N 26 
VG6 C39 C41  SING Y N 27 
VG6 N47 C48  SING Y N 28 
VG6 N47 C51  SING N N 29 
VG6 C48 C49  SING N N 30 
VG6 C48 O58  DOUB N N 31 
VG6 C49 C50  SING N N 32 
VG6 C50 C51  SING N N 33 
VG6 C59 C61  SING Y N 34 
VG6 C61 C64  SING N N 35 
VG6 C61 C68  DOUB Y N 36 
VG6 C64 C65  DOUB N N 37 
VG6 C65 C66  SING Y N 38 
VG6 C66 C67  DOUB N N 39 
VG6 C67 C68  SING Y N 40 
VG6 C67 C73  SING N N 41 
VG6 C73 F74  SING N N 42 
VG6 C73 F75  SING N N 43 
VG6 C73 F76  SING N N 44 
VG6 C2  H2   SING N N 45 
VG6 C6  H6   SING N N 46 
VG6 N38 H38  SING N N 47 
VG6 C4  H4   SING N N 48 
VG6 N8  H8   SING N N 49 
VG6 C10 H10  SING N N 50 
VG6 C11 H111 SING N N 51 
VG6 C11 H112 SING N N 52 
VG6 C12 H12  SING N N 53 
VG6 O13 H13  SING N N 54 
VG6 C15 H151 SING N N 55 
VG6 C15 H152 SING N N 56 
VG6 C17 H17  SING N N 57 
VG6 C21 H21  SING N N 58 
VG6 N16 H16  SING N N 59 
VG6 C59 H591 SING N N 60 
VG6 C59 H592 SING N N 61 
VG6 C18 H18  SING N N 62 
VG6 C19 H19  SING N N 63 
VG6 C20 H20  SING N N 64 
VG6 C39 H391 SING N N 65 
VG6 C39 H392 SING Y N 66 
VG6 C41 H411 SING Y N 67 
VG6 C41 H412 SING Y N 68 
VG6 C41 H413 SING N N 69 
VG6 C51 H511 SING Y N 70 
VG6 C51 H512 SING N N 71 
VG6 C49 H491 SING Y N 72 
VG6 C49 H492 SING N N 73 
VG6 C50 H501 SING Y N 74 
VG6 C50 H502 SING N N 75 
VG6 C64 H64  SING N N 76 
VG6 C68 H68  SING N N 77 
VG6 C65 H65  SING N N 78 
VG6 C66 H66  SING N N 79 
# 
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 
VG6 SMILES           ACDLabs              10.04 FC(F)(F)c1cccc(c1)CNCC(O)C(NC(=O)c2cc(cc(c2)N3C(=O)CCC3)NCC)Cc4ccccc4 
VG6 InChI            InChI                1.02b 
InChI=1/C31H35F3N4O3/c1-2-36-25-16-23(17-26(18-25)38-13-7-12-29(38)40)30(41)37-27(15-21-8-4-3-5-9-21)28(39)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35-36,39H,2,7,12-13,15,19-20H2,1H3,(H,37,41)/t27-,28+/m0/s1/f/h37H 
VG6 InChIKey         InChI                1.02b QPGDTFHILHXFBQ-VBCKSLGYDT 
VG6 SMILES_CANONICAL CACTVS               3.341 CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(c3)C(F)(F)F)N4CCCC4=O 
VG6 SMILES           CACTVS               3.341 CCNc1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNCc3cccc(c3)C(F)(F)F)N4CCCC4=O 
VG6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCNc1cc(cc(c1)N2CCCC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNCc4cccc(c4)C(F)(F)F)O 
VG6 SMILES           "OpenEye OEToolkits" 1.5.0 CCNc1cc(cc(c1)N2CCCC2=O)C(=O)NC(Cc3ccccc3)C(CNCc4cccc(c4)C(F)(F)F)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 
VG6 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide         
VG6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-ethylamino-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide 
# 
